 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-13741.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     13744.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 8-Mar-2022 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Tue Mar  8 12:35:24 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ----------------------------------------------------------------------
 Proline_SS_Cis_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after
  complete opt
 ----------------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -3.01604  -1.43474   1.10218 
 C                    -2.55716  -1.78434  -0.29889 
 C                    -3.74739  -0.10823   0.9048 
 H                    -2.16237  -1.31215   1.7626 
 H                    -3.6611   -2.19819   1.52165 
 C                    -2.99724   0.56507  -0.27733 
 H                    -3.75413   0.50404   1.79963 
 H                    -4.7771   -0.27479   0.61015 
 N                    -2.10591  -0.47268  -0.84361 
 H                    -3.38458  -2.15695  -0.89694 
 H                    -1.74373  -2.49568  -0.34409 
 H                    -2.18205  -0.4777   -1.8504 
 C                    -2.16172   1.73799   0.16561 
 H                    -3.69838   0.91777  -1.02779 
 O                    -0.94214   1.68837   0.18889 
 O                    -2.74983   2.83451   0.55198 
 H                    -3.70787   2.81159   0.48078 
 C                     2.60071   1.25701  -1.3171 
 C                     4.00539   1.29773  -0.67445 
 C                     3.87698   0.51591   0.65229 
 H                     4.32768   2.31603  -0.48996 
 H                     4.73326   0.83597  -1.33202 
 C                     2.54688  -0.21131   0.47008 
 H                     3.82707   1.19599   1.49815 
 H                     4.70592  -0.16576   0.80927 
 C                     1.77177  -0.75087   1.6449 
 N                     1.70006   0.74534  -0.25909 
 H                     2.56181   0.5629   -2.14777 
 H                     2.24587   2.22268  -1.65295 
 H                     1.51125   1.52004   0.36779 
 O                     0.56084  -0.77444   1.62457 
 O                     2.42306  -1.25355   2.66948 
 H                     3.37598  -1.17641   2.58756 
 Cu                   -0.13895  -0.02811  -0.54351 
 Cl                    0.57018  -1.71296  -1.91396 
 H                     2.69127  -1.06692  -0.18961 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     36 NQM=       36 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1          12           1           1          14           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  14.0030740   1.0078250
 NucSpn=           0           0           0           1           1           0           1           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.4037610   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   7.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          12           1          16          16           1          12          12          12
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000
 NucSpn=           1           1           0           1           0           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12          14           1           1           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36
 IAtWgt=          16          16           1          63          35           1
 AtmWgt=  15.9949146  15.9949146   1.0078250  62.9295992  34.9688527   1.0078250
 NucSpn=           0           0           1           3           3           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.2233000   0.8218740   2.7928460
 AtZNuc=   8.0000000   8.0000000   1.0000000  29.0000000  17.0000000   1.0000000
 Leave Link  101 at Tue Mar  8 12:35:25 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5152         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.5276         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0862         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0839         calculate D2E/DX2 analytically  !
 ! R5    R(2,9)                  1.4902         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.0868         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.0815         calculate D2E/DX2 analytically  !
 ! R8    R(3,6)                  1.5535         calculate D2E/DX2 analytically  !
 ! R9    R(3,7)                  1.0843         calculate D2E/DX2 analytically  !
 ! R10   R(3,8)                  1.0839         calculate D2E/DX2 analytically  !
 ! R11   R(6,9)                  1.4806         calculate D2E/DX2 analytically  !
 ! R12   R(6,13)                 1.5067         calculate D2E/DX2 analytically  !
 ! R13   R(6,14)                 1.0859         calculate D2E/DX2 analytically  !
 ! R14   R(9,12)                 1.0097         calculate D2E/DX2 analytically  !
 ! R15   R(9,34)                 2.0388         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                1.2208         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                1.3029         calculate D2E/DX2 analytically  !
 ! R18   R(15,34)                2.0317         calculate D2E/DX2 analytically  !
 ! R19   R(16,17)                0.961          calculate D2E/DX2 analytically  !
 ! R20   R(18,19)                1.5452         calculate D2E/DX2 analytically  !
 ! R21   R(18,27)                1.4807         calculate D2E/DX2 analytically  !
 ! R22   R(18,28)                1.0832         calculate D2E/DX2 analytically  !
 ! R23   R(18,29)                1.0822         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.5453         calculate D2E/DX2 analytically  !
 ! R25   R(19,21)                1.0839         calculate D2E/DX2 analytically  !
 ! R26   R(19,22)                1.0842         calculate D2E/DX2 analytically  !
 ! R27   R(20,23)                1.5268         calculate D2E/DX2 analytically  !
 ! R28   R(20,24)                1.0865         calculate D2E/DX2 analytically  !
 ! R29   R(20,25)                1.0846         calculate D2E/DX2 analytically  !
 ! R30   R(23,26)                1.5074         calculate D2E/DX2 analytically  !
 ! R31   R(23,27)                1.471          calculate D2E/DX2 analytically  !
 ! R32   R(23,36)                1.09           calculate D2E/DX2 analytically  !
 ! R33   R(26,31)                1.2113         calculate D2E/DX2 analytically  !
 ! R34   R(26,32)                1.314          calculate D2E/DX2 analytically  !
 ! R35   R(27,30)                1.0143         calculate D2E/DX2 analytically  !
 ! R36   R(27,34)                2.0152         calculate D2E/DX2 analytically  !
 ! R37   R(32,33)                0.9595         calculate D2E/DX2 analytically  !
 ! R38   R(34,35)                2.2847         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              103.0548         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.5006         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              112.0587         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              110.9051         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              112.1305         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.1734         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,9)              103.098          calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             110.9392         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             114.7196         calculate D2E/DX2 analytically  !
 ! A10   A(9,2,10)             109.3392         calculate D2E/DX2 analytically  !
 ! A11   A(9,2,11)             109.6261         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            108.9119         calculate D2E/DX2 analytically  !
 ! A13   A(1,3,6)              104.093          calculate D2E/DX2 analytically  !
 ! A14   A(1,3,7)              112.7494         calculate D2E/DX2 analytically  !
 ! A15   A(1,3,8)              110.8861         calculate D2E/DX2 analytically  !
 ! A16   A(6,3,7)              112.7214         calculate D2E/DX2 analytically  !
 ! A17   A(6,3,8)              108.5704         calculate D2E/DX2 analytically  !
 ! A18   A(7,3,8)              107.7707         calculate D2E/DX2 analytically  !
 ! A19   A(3,6,9)              106.138          calculate D2E/DX2 analytically  !
 ! A20   A(3,6,13)             112.4244         calculate D2E/DX2 analytically  !
 ! A21   A(3,6,14)             110.7851         calculate D2E/DX2 analytically  !
 ! A22   A(9,6,13)             108.9202         calculate D2E/DX2 analytically  !
 ! A23   A(9,6,14)             110.6118         calculate D2E/DX2 analytically  !
 ! A24   A(13,6,14)            107.962          calculate D2E/DX2 analytically  !
 ! A25   A(2,9,6)              107.1472         calculate D2E/DX2 analytically  !
 ! A26   A(2,9,12)             109.7111         calculate D2E/DX2 analytically  !
 ! A27   A(2,9,34)             115.4842         calculate D2E/DX2 analytically  !
 ! A28   A(6,9,12)             109.8441         calculate D2E/DX2 analytically  !
 ! A29   A(6,9,34)             111.8186         calculate D2E/DX2 analytically  !
 ! A30   A(12,9,34)            102.745          calculate D2E/DX2 analytically  !
 ! A31   A(6,13,15)            121.8674         calculate D2E/DX2 analytically  !
 ! A32   A(6,13,16)            119.4751         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           118.652          calculate D2E/DX2 analytically  !
 ! A34   A(13,15,34)           114.9859         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,17)           114.0774         calculate D2E/DX2 analytically  !
 ! A36   A(19,18,27)           105.3592         calculate D2E/DX2 analytically  !
 ! A37   A(19,18,28)           111.6211         calculate D2E/DX2 analytically  !
 ! A38   A(19,18,29)           113.8039         calculate D2E/DX2 analytically  !
 ! A39   A(27,18,28)           107.7384         calculate D2E/DX2 analytically  !
 ! A40   A(27,18,29)           109.3085         calculate D2E/DX2 analytically  !
 ! A41   A(28,18,29)           108.7858         calculate D2E/DX2 analytically  !
 ! A42   A(18,19,20)           105.5571         calculate D2E/DX2 analytically  !
 ! A43   A(18,19,21)           111.4591         calculate D2E/DX2 analytically  !
 ! A44   A(18,19,22)           110.2932         calculate D2E/DX2 analytically  !
 ! A45   A(20,19,21)           110.7248         calculate D2E/DX2 analytically  !
 ! A46   A(20,19,22)           111.1643         calculate D2E/DX2 analytically  !
 ! A47   A(21,19,22)           107.6827         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,23)           102.1751         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,24)           110.8269         calculate D2E/DX2 analytically  !
 ! A50   A(19,20,25)           112.2542         calculate D2E/DX2 analytically  !
 ! A51   A(23,20,24)           110.5498         calculate D2E/DX2 analytically  !
 ! A52   A(23,20,25)           112.5635         calculate D2E/DX2 analytically  !
 ! A53   A(24,20,25)           108.41           calculate D2E/DX2 analytically  !
 ! A54   A(20,23,26)           121.6979         calculate D2E/DX2 analytically  !
 ! A55   A(20,23,27)           104.5306         calculate D2E/DX2 analytically  !
 ! A56   A(20,23,36)           109.3113         calculate D2E/DX2 analytically  !
 ! A57   A(26,23,27)           108.8503         calculate D2E/DX2 analytically  !
 ! A58   A(26,23,36)           105.0011         calculate D2E/DX2 analytically  !
 ! A59   A(27,23,36)           106.6628         calculate D2E/DX2 analytically  !
 ! A60   A(23,26,31)           120.5264         calculate D2E/DX2 analytically  !
 ! A61   A(23,26,32)           119.326          calculate D2E/DX2 analytically  !
 ! A62   A(31,26,32)           120.0747         calculate D2E/DX2 analytically  !
 ! A63   A(18,27,23)           103.2242         calculate D2E/DX2 analytically  !
 ! A64   A(18,27,30)           106.9127         calculate D2E/DX2 analytically  !
 ! A65   A(18,27,34)           125.9353         calculate D2E/DX2 analytically  !
 ! A66   A(23,27,30)           107.3084         calculate D2E/DX2 analytically  !
 ! A67   A(23,27,34)           110.2237         calculate D2E/DX2 analytically  !
 ! A68   A(30,27,34)           102.1515         calculate D2E/DX2 analytically  !
 ! A69   A(26,32,33)           113.2601         calculate D2E/DX2 analytically  !
 ! A70   A(9,34,15)             81.7141         calculate D2E/DX2 analytically  !
 ! A71   A(9,34,35)             92.8859         calculate D2E/DX2 analytically  !
 ! A72   A(15,34,27)            89.1765         calculate D2E/DX2 analytically  !
 ! A73   A(15,34,35)           164.15           calculate D2E/DX2 analytically  !
 ! A74   A(27,34,35)            94.8446         calculate D2E/DX2 analytically  !
 ! A75   L(9,34,27,15,-1)      170.8906         calculate D2E/DX2 analytically  !
 ! A76   L(9,34,27,15,-2)      184.078          calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,9)             40.844          calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)           -76.0973         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           159.9715         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,9)            -77.6946         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           165.364          calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)            41.4329         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,9)            161.5888         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)            44.6475         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)           -79.2837         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,3,6)            -31.5868         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,3,7)           -154.0734         calculate D2E/DX2 analytically  !
 ! D12   D(2,1,3,8)             84.9801         calculate D2E/DX2 analytically  !
 ! D13   D(4,1,3,6)             86.6691         calculate D2E/DX2 analytically  !
 ! D14   D(4,1,3,7)            -35.8175         calculate D2E/DX2 analytically  !
 ! D15   D(4,1,3,8)           -156.7641         calculate D2E/DX2 analytically  !
 ! D16   D(5,1,3,6)           -152.2826         calculate D2E/DX2 analytically  !
 ! D17   D(5,1,3,7)             85.2308         calculate D2E/DX2 analytically  !
 ! D18   D(5,1,3,8)            -35.7157         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,9,6)            -34.7681         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,9,12)          -153.9711         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,9,34)            90.538          calculate D2E/DX2 analytically  !
 ! D22   D(10,2,9,6)            83.3003         calculate D2E/DX2 analytically  !
 ! D23   D(10,2,9,12)          -35.9028         calculate D2E/DX2 analytically  !
 ! D24   D(10,2,9,34)         -151.3937         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,9,6)          -157.37           calculate D2E/DX2 analytically  !
 ! D26   D(11,2,9,12)           83.4269         calculate D2E/DX2 analytically  !
 ! D27   D(11,2,9,34)          -32.064          calculate D2E/DX2 analytically  !
 ! D28   D(1,3,6,9)             10.8096         calculate D2E/DX2 analytically  !
 ! D29   D(1,3,6,13)          -108.1748         calculate D2E/DX2 analytically  !
 ! D30   D(1,3,6,14)           130.9298         calculate D2E/DX2 analytically  !
 ! D31   D(7,3,6,9)            133.3147         calculate D2E/DX2 analytically  !
 ! D32   D(7,3,6,13)            14.3303         calculate D2E/DX2 analytically  !
 ! D33   D(7,3,6,14)          -106.5652         calculate D2E/DX2 analytically  !
 ! D34   D(8,3,6,9)           -107.3615         calculate D2E/DX2 analytically  !
 ! D35   D(8,3,6,13)           133.6541         calculate D2E/DX2 analytically  !
 ! D36   D(8,3,6,14)            12.7586         calculate D2E/DX2 analytically  !
 ! D37   D(3,6,9,2)             14.7215         calculate D2E/DX2 analytically  !
 ! D38   D(3,6,9,12)           133.8388         calculate D2E/DX2 analytically  !
 ! D39   D(3,6,9,34)          -112.7629         calculate D2E/DX2 analytically  !
 ! D40   D(13,6,9,2)           135.9851         calculate D2E/DX2 analytically  !
 ! D41   D(13,6,9,12)         -104.8976         calculate D2E/DX2 analytically  !
 ! D42   D(13,6,9,34)            8.5007         calculate D2E/DX2 analytically  !
 ! D43   D(14,6,9,2)          -105.5113         calculate D2E/DX2 analytically  !
 ! D44   D(14,6,9,12)           13.6061         calculate D2E/DX2 analytically  !
 ! D45   D(14,6,9,34)          127.0043         calculate D2E/DX2 analytically  !
 ! D46   D(3,6,13,15)          108.4807         calculate D2E/DX2 analytically  !
 ! D47   D(3,6,13,16)          -70.656          calculate D2E/DX2 analytically  !
 ! D48   D(9,6,13,15)           -8.862          calculate D2E/DX2 analytically  !
 ! D49   D(9,6,13,16)          172.0012         calculate D2E/DX2 analytically  !
 ! D50   D(14,6,13,15)        -129.0163         calculate D2E/DX2 analytically  !
 ! D51   D(14,6,13,16)          51.847          calculate D2E/DX2 analytically  !
 ! D52   D(2,9,34,15)         -128.341          calculate D2E/DX2 analytically  !
 ! D53   D(2,9,34,35)           66.6379         calculate D2E/DX2 analytically  !
 ! D54   D(6,9,34,15)           -5.4784         calculate D2E/DX2 analytically  !
 ! D55   D(6,9,34,35)         -170.4994         calculate D2E/DX2 analytically  !
 ! D56   D(12,9,34,15)         112.2607         calculate D2E/DX2 analytically  !
 ! D57   D(12,9,34,35)         -52.7604         calculate D2E/DX2 analytically  !
 ! D58   D(6,13,15,34)           4.4616         calculate D2E/DX2 analytically  !
 ! D59   D(16,13,15,34)       -176.3947         calculate D2E/DX2 analytically  !
 ! D60   D(6,13,16,17)          -2.6696         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,16,17)        178.1658         calculate D2E/DX2 analytically  !
 ! D62   D(13,15,34,9)           0.7674         calculate D2E/DX2 analytically  !
 ! D63   D(13,15,34,27)        176.6894         calculate D2E/DX2 analytically  !
 ! D64   D(13,15,34,35)         71.7011         calculate D2E/DX2 analytically  !
 ! D65   D(27,18,19,20)         11.6235         calculate D2E/DX2 analytically  !
 ! D66   D(27,18,19,21)       -108.6504         calculate D2E/DX2 analytically  !
 ! D67   D(27,18,19,22)        131.7903         calculate D2E/DX2 analytically  !
 ! D68   D(28,18,19,20)       -105.0394         calculate D2E/DX2 analytically  !
 ! D69   D(28,18,19,21)        134.6867         calculate D2E/DX2 analytically  !
 ! D70   D(28,18,19,22)         15.1275         calculate D2E/DX2 analytically  !
 ! D71   D(29,18,19,20)        131.3562         calculate D2E/DX2 analytically  !
 ! D72   D(29,18,19,21)         11.0823         calculate D2E/DX2 analytically  !
 ! D73   D(29,18,19,22)       -108.4769         calculate D2E/DX2 analytically  !
 ! D74   D(19,18,27,23)        -34.5773         calculate D2E/DX2 analytically  !
 ! D75   D(19,18,27,30)         78.4324         calculate D2E/DX2 analytically  !
 ! D76   D(19,18,27,34)       -162.0874         calculate D2E/DX2 analytically  !
 ! D77   D(28,18,27,23)         84.701          calculate D2E/DX2 analytically  !
 ! D78   D(28,18,27,30)       -162.2892         calculate D2E/DX2 analytically  !
 ! D79   D(28,18,27,34)        -42.8091         calculate D2E/DX2 analytically  !
 ! D80   D(29,18,27,23)       -157.2433         calculate D2E/DX2 analytically  !
 ! D81   D(29,18,27,30)        -44.2335         calculate D2E/DX2 analytically  !
 ! D82   D(29,18,27,34)         75.2466         calculate D2E/DX2 analytically  !
 ! D83   D(18,19,20,23)         14.7531         calculate D2E/DX2 analytically  !
 ! D84   D(18,19,20,24)       -103.0398         calculate D2E/DX2 analytically  !
 ! D85   D(18,19,20,25)        135.5779         calculate D2E/DX2 analytically  !
 ! D86   D(21,19,20,23)        135.5076         calculate D2E/DX2 analytically  !
 ! D87   D(21,19,20,24)         17.7147         calculate D2E/DX2 analytically  !
 ! D88   D(21,19,20,25)       -103.6676         calculate D2E/DX2 analytically  !
 ! D89   D(22,19,20,23)       -104.84           calculate D2E/DX2 analytically  !
 ! D90   D(22,19,20,24)        137.3671         calculate D2E/DX2 analytically  !
 ! D91   D(22,19,20,25)         15.9848         calculate D2E/DX2 analytically  !
 ! D92   D(19,20,23,26)       -160.1277         calculate D2E/DX2 analytically  !
 ! D93   D(19,20,23,27)        -36.599          calculate D2E/DX2 analytically  !
 ! D94   D(19,20,23,36)         77.2731         calculate D2E/DX2 analytically  !
 ! D95   D(24,20,23,26)        -42.1371         calculate D2E/DX2 analytically  !
 ! D96   D(24,20,23,27)         81.3916         calculate D2E/DX2 analytically  !
 ! D97   D(24,20,23,36)       -164.7364         calculate D2E/DX2 analytically  !
 ! D98   D(25,20,23,26)         79.2622         calculate D2E/DX2 analytically  !
 ! D99   D(25,20,23,27)       -157.2091         calculate D2E/DX2 analytically  !
 ! D100  D(25,20,23,36)        -43.337          calculate D2E/DX2 analytically  !
 ! D101  D(20,23,26,31)        147.0832         calculate D2E/DX2 analytically  !
 ! D102  D(20,23,26,32)        -36.0188         calculate D2E/DX2 analytically  !
 ! D103  D(27,23,26,31)         25.5874         calculate D2E/DX2 analytically  !
 ! D104  D(27,23,26,32)       -157.5147         calculate D2E/DX2 analytically  !
 ! D105  D(36,23,26,31)        -88.3141         calculate D2E/DX2 analytically  !
 ! D106  D(36,23,26,32)         88.5839         calculate D2E/DX2 analytically  !
 ! D107  D(20,23,27,18)         44.9766         calculate D2E/DX2 analytically  !
 ! D108  D(20,23,27,30)        -67.7444         calculate D2E/DX2 analytically  !
 ! D109  D(20,23,27,34)       -178.2176         calculate D2E/DX2 analytically  !
 ! D110  D(26,23,27,18)        176.4333         calculate D2E/DX2 analytically  !
 ! D111  D(26,23,27,30)         63.7123         calculate D2E/DX2 analytically  !
 ! D112  D(26,23,27,34)        -46.7609         calculate D2E/DX2 analytically  !
 ! D113  D(36,23,27,18)        -70.7565         calculate D2E/DX2 analytically  !
 ! D114  D(36,23,27,30)        176.5226         calculate D2E/DX2 analytically  !
 ! D115  D(36,23,27,34)         66.0493         calculate D2E/DX2 analytically  !
 ! D116  D(23,26,32,33)          3.5982         calculate D2E/DX2 analytically  !
 ! D117  D(31,26,32,33)       -179.4896         calculate D2E/DX2 analytically  !
 ! D118  D(18,27,34,15)       -105.3664         calculate D2E/DX2 analytically  !
 ! D119  D(18,27,34,35)         59.2801         calculate D2E/DX2 analytically  !
 ! D120  D(23,27,34,15)        130.0143         calculate D2E/DX2 analytically  !
 ! D121  D(23,27,34,35)        -65.3392         calculate D2E/DX2 analytically  !
 ! D122  D(30,27,34,15)         16.2076         calculate D2E/DX2 analytically  !
 ! D123  D(30,27,34,35)       -179.1459         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    216 maximum allowed number of steps=    216.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  8 12:35:25 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.016043   -1.434735    1.102178
      2          6           0       -2.557163   -1.784341   -0.298890
      3          6           0       -3.747387   -0.108231    0.904800
      4          1           0       -2.162369   -1.312153    1.762595
      5          1           0       -3.661104   -2.198193    1.521648
      6          6           0       -2.997236    0.565072   -0.277332
      7          1           0       -3.754129    0.504040    1.799634
      8          1           0       -4.777095   -0.274790    0.610153
      9          7           0       -2.105911   -0.472683   -0.843611
     10          1           0       -3.384575   -2.156948   -0.896937
     11          1           0       -1.743728   -2.495684   -0.344087
     12          1           0       -2.182052   -0.477695   -1.850404
     13          6           0       -2.161715    1.737990    0.165609
     14          1           0       -3.698376    0.917765   -1.027794
     15          8           0       -0.942141    1.688367    0.188894
     16          8           0       -2.749827    2.834514    0.551984
     17          1           0       -3.707867    2.811591    0.480781
     18          6           0        2.600714    1.257015   -1.317102
     19          6           0        4.005389    1.297728   -0.674450
     20          6           0        3.876977    0.515909    0.652292
     21          1           0        4.327680    2.316027   -0.489956
     22          1           0        4.733262    0.835967   -1.332022
     23          6           0        2.546883   -0.211308    0.470079
     24          1           0        3.827069    1.195985    1.498153
     25          1           0        4.705915   -0.165764    0.809272
     26          6           0        1.771769   -0.750869    1.644895
     27          7           0        1.700064    0.745342   -0.259089
     28          1           0        2.561806    0.562896   -2.147766
     29          1           0        2.245872    2.222683   -1.652949
     30          1           0        1.511252    1.520042    0.367785
     31          8           0        0.560841   -0.774436    1.624566
     32          8           0        2.423062   -1.253553    2.669481
     33          1           0        3.375976   -1.176413    2.587563
     34         29           0       -0.138951   -0.028110   -0.543508
     35         17           0        0.570181   -1.712963   -1.913959
     36          1           0        2.691273   -1.066924   -0.189614
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515185   0.000000
     3  C    1.527559   2.382194   0.000000
     4  H    1.086249   2.151405   2.167377   0.000000
     5  H    1.083940   2.168944   2.180800   1.757649   0.000000
     6  C    2.429533   2.390370   1.553544   2.895217   3.363433
     7  H    2.188622   3.327645   1.084274   2.415291   2.718086
     8  H    2.165379   2.834290   1.083908   3.039907   2.403277
     9  N    2.353716   1.490234   2.425739   2.738651   3.315186
    10  H    2.157283   1.086787   2.752295   3.046404   2.434692
    11  H    2.199109   1.081540   3.357722   2.452369   2.691802
    12  H    3.213908   2.062820   3.190286   3.708163   4.064289
    13  C    3.416610   3.574766   2.543480   3.442926   4.424991
    14  H    3.246015   3.022424   2.188604   3.888203   4.026194
    15  O    3.858617   3.860820   3.407300   3.601196   4.926900
    16  O    4.312780   4.700524   3.127196   4.359534   5.205652
    17  H    4.346957   4.801520   2.950714   4.586597   5.116984
    18  C    6.681796   6.073738   6.862881   6.226726   7.694630
    19  C    7.741012   7.259978   8.035937   7.126844   8.707435
    20  C    7.177822   6.898844   7.654034   6.406893   8.058833
    21  H    8.398415   8.015646   8.545705   7.769068   9.393902
    22  H    8.434047   7.815604   8.821354   7.857531   9.370963
    23  C    5.730835   5.396020   6.310106   5.005948   6.602470
    24  H    7.342048   7.271185   7.708789   6.498773   8.221541
    25  H    7.831010   7.523305   8.454038   7.028254   8.639749
    26  C    4.866761   4.856544   5.605516   3.975718   5.623704
    27  N    5.370982   4.952258   5.635419   4.820672   6.370051
    28  H    6.757593   5.927201   7.040915   6.412843   7.733875
    29  H    6.975327   6.399911   6.920578   6.602545   8.032097
    30  H    5.455863   5.283503   5.531089   4.843791   6.473789
    31  O    3.674641   3.800203   4.418452   2.779220   4.456736
    32  O    5.663314   5.821993   6.519226   4.674618   6.263141
    33  H    6.567420   6.625958   7.396959   5.601095   7.190320
    34  Cu   3.600630   2.998655   3.889065   3.325823   4.623818
    35  Cl   4.694198   3.520486   5.400182   4.598318   5.471985
    36  H    5.863230   5.298369   6.600998   5.237280   6.675394
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.211425   0.000000
     8  H    2.158911   1.751542   0.000000
     9  N    1.480563   3.264560   3.047592   0.000000
    10  H    2.818392   3.806432   2.784412   2.115319   0.000000
    11  H    3.308167   4.199476   3.878693   2.115002   1.764303
    12  H    2.055832   4.093654   3.581865   1.009681   2.274874
    13  C    1.506661   2.593926   3.330032   2.430785   4.218404
    14  H    1.085902   2.858081   2.295363   2.122078   3.093454
    15  O    2.388006   3.450274   4.328778   2.662811   4.683050
    16  O    2.428856   2.827784   3.712273   3.646898   5.236122
    17  H    2.475193   2.658252   3.268904   3.886738   5.166140
    18  C    5.735586   7.117938   7.777712   5.036702   6.903287
    19  C    7.052038   8.182979   9.014158   6.364822   8.160628
    20  C    6.936961   7.716885   8.690221   6.245798   7.891414
    21  H    7.534285   8.593088   9.529927   7.020902   8.924798
    22  H    7.806815   9.052803   9.769991   6.980358   8.662916
    23  C    5.647889   6.479367   7.325592   4.841755   6.390340
    24  H    7.079657   7.618677   8.774016   6.593069   8.305807
    25  H    7.813665   8.544109   9.485727   7.016209   8.504822
    26  C    5.307548   5.668711   6.647177   4.615891   5.918264
    27  N    4.700793   5.834791   6.614366   4.038650   5.889286
    28  H    5.865277   7.448253   7.884624   4.955888   6.657445
    29  H    5.668349   7.132606   7.789805   5.182474   7.173190
    30  H    4.653451   5.550377   6.543965   4.303754   6.252112
    31  O    4.251048   4.503789   5.456394   3.646165   4.882174
    32  O    6.432009   6.481007   7.552554   5.784736   6.874890
    33  H    7.201265   7.367710   8.437751   6.505327   7.668653
    34  Cu   2.931298   4.340854   4.785830   2.038784   3.897555
    35  Cl   4.538111   6.116006   6.085462   3.137739   4.107499
    36  H    5.918635   6.925911   7.552723   4.877890   6.213243
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.556051   0.000000
    13  C    4.284682   2.995661   0.000000
    14  H    3.992460   2.218836   2.111470   0.000000
    15  O    4.293355   3.223033   1.220805   3.109821   0.000000
    16  O    5.497835   4.130928   1.302891   2.658829   2.170994
    17  H    5.718865   4.310677   1.908544   2.421253   2.999345
    18  C    5.822687   5.115514   5.011038   6.314850   3.873746
    19  C    6.895757   6.543655   6.239607   7.721219   5.037461
    20  C    6.454052   6.630427   6.180303   7.769823   4.981294
    21  H    7.748280   7.213343   6.547987   8.164679   5.350309
    22  H    7.350327   7.058045   7.113175   8.437521   5.937169
    23  C    4.928548   5.274318   5.105229   6.520866   3.982602
    24  H    6.932247   7.079800   6.159138   7.942930   4.970107
    25  H    6.953895   7.390214   7.155622   8.670695   5.976889
    26  C    4.399903   5.284358   4.884158   6.312693   3.928755
    27  N    4.729818   4.370232   4.009870   5.455620   2.840991
    28  H    5.580842   4.865742   5.389267   6.369470   4.359393
    29  H    6.316092   5.190139   4.792588   6.117819   3.720391
    30  H    5.218018   4.748875   3.684978   5.426841   2.465659
    31  O    3.485589   4.436996   3.981602   5.295233   3.222655
    32  O    5.290238   6.499107   6.019874   7.473718   5.112025
    33  H    6.045363   7.146708   6.710114   8.216011   5.710229
    34  Cu   2.950254   2.466651   2.777324   3.714663   2.031704
    35  Cl   2.903674   3.017402   4.867950   5.091817   4.275296
    36  H    4.662022   5.182153   5.616513   6.743082   4.575652
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960956   0.000000
    18  C    5.883050   6.741460   0.000000
    19  C    7.035538   7.944851   1.545241   0.000000
    20  C    7.021433   7.926502   2.461016   1.545307   0.000000
    21  H    7.172557   8.109126   2.188170   1.083901   2.179057
    22  H    7.971216   8.856749   2.173767   1.084169   2.184757
    23  C    6.110555   6.946937   2.313631   2.390476   1.526826
    24  H    6.843652   7.773062   3.071373   2.182282   1.086497
    25  H    8.040893   8.931085   3.313252   2.198631   1.084647
    26  C    5.873181   6.638727   3.673170   3.816434   2.649885
    27  N    4.982370   5.836310   1.480666   2.406694   2.371119
    28  H    6.376703   7.160635   1.083198   2.189651   3.093898
    29  H    5.494823   6.351899   1.082230   2.215604   3.299654
    30  H    4.463021   5.377738   2.023599   2.712268   2.585707
    31  O    5.013529   5.691195   4.115979   4.630794   3.688776
    32  O    6.924945   7.674900   4.714590   4.493848   3.051871
    33  H    7.599775   8.397829   4.665727   4.142253   2.619204
    34  Cu   4.026337   4.674423   3.123421   4.353223   4.225349
    35  Cl   6.146778   6.671436   3.646926   4.733001   4.742195
    36  H    6.736227   7.512743   2.584593   2.748371   2.149432
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750471   0.000000
    23  C    3.237333   3.020696   0.000000
    24  H    2.336168   2.993441   2.162472   0.000000
    25  H    2.826719   2.364181   2.185988   1.761047   0.000000
    26  C    4.527264   4.488934   1.507355   2.834790   3.106417
    27  N    3.069970   3.218647   1.471043   2.795555   3.317627
    28  H    2.990002   2.335643   2.729968   3.910808   3.724543
    29  H    2.386460   2.865848   3.243789   3.672021   4.221258
    30  H    3.049849   3.706569   2.020042   2.597259   3.639055
    31  O    5.311426   5.361334   2.365231   3.816646   4.268117
    32  O    5.133373   5.071010   2.437001   3.056711   3.139280
    33  H    4.751210   4.610319   2.470336   2.649259   2.439768
    34  Cu   5.044664   5.010673   2.876565   4.625592   5.032066
    35  Cl   5.690285   4.915988   3.441795   5.541823   5.187881
    36  H    3.769932   3.015926   1.090010   3.042918   2.422529
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.422590   0.000000
    28  H    4.090772   2.083983   0.000000
    29  H    4.465709   2.103162   1.760554   0.000000
    30  H    2.618380   1.014288   2.889254   2.262021   0.000000
    31  O    1.211328   2.675016   4.474685   4.750174   2.783417
    32  O    1.314021   3.618678   5.150204   5.549686   3.717799
    33  H    1.908714   3.821682   5.109932   5.550940   3.959227
    34  Cu   2.993717   2.015217   3.196407   3.461836   2.439344
    35  Cl   3.877484   3.171513   3.033277   4.285484   4.067467
    36  H    2.076247   2.066792   2.550967   3.627843   2.897505
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188440   0.000000
    33  H    3.002321   0.959534   0.000000
    34  Cu   2.397344   4.288230   4.845298   0.000000
    35  Cl   3.660885   4.965093   5.331423   2.284674   0.000000
    36  H    2.813457   2.877706   2.862432   3.035547   2.808872
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.016043   -1.434735    1.102178
      2          6           0       -2.557163   -1.784341   -0.298890
      3          6           0       -3.747387   -0.108231    0.904800
      4          1           0       -2.162369   -1.312153    1.762595
      5          1           0       -3.661104   -2.198193    1.521648
      6          6           0       -2.997236    0.565072   -0.277332
      7          1           0       -3.754129    0.504040    1.799634
      8          1           0       -4.777095   -0.274790    0.610153
      9          7           0       -2.105911   -0.472683   -0.843611
     10          1           0       -3.384575   -2.156948   -0.896937
     11          1           0       -1.743728   -2.495684   -0.344087
     12          1           0       -2.182052   -0.477695   -1.850404
     13          6           0       -2.161715    1.737990    0.165609
     14          1           0       -3.698376    0.917765   -1.027794
     15          8           0       -0.942141    1.688367    0.188894
     16          8           0       -2.749827    2.834514    0.551984
     17          1           0       -3.707867    2.811591    0.480781
     18          6           0        2.600714    1.257015   -1.317102
     19          6           0        4.005389    1.297728   -0.674450
     20          6           0        3.876977    0.515909    0.652292
     21          1           0        4.327680    2.316027   -0.489956
     22          1           0        4.733262    0.835967   -1.332022
     23          6           0        2.546883   -0.211308    0.470079
     24          1           0        3.827069    1.195985    1.498153
     25          1           0        4.705915   -0.165764    0.809272
     26          6           0        1.771769   -0.750869    1.644895
     27          7           0        1.700064    0.745342   -0.259089
     28          1           0        2.561806    0.562896   -2.147766
     29          1           0        2.245872    2.222683   -1.652949
     30          1           0        1.511252    1.520042    0.367785
     31          8           0        0.560841   -0.774436    1.624566
     32          8           0        2.423062   -1.253553    2.669481
     33          1           0        3.375976   -1.176413    2.587563
     34         29           0       -0.138951   -0.028110   -0.543508
     35         17           0        0.570181   -1.712963   -1.913959
     36          1           0        2.691273   -1.066924   -0.189614
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5234667      0.2408996      0.2324201
 Leave Link  202 at Tue Mar  8 12:35:26 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2180.0156743316 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2547
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       7.15%
 GePol: Cavity surface area                          =    333.201 Ang**2
 GePol: Cavity volume                                =    368.422 Ang**3
 Leave Link  301 at Tue Mar  8 12:35:27 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.17D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.21D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   482   482   483   483   483 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Tue Mar  8 12:35:29 2022, MaxMem=  1073741824 cpu:         4.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  8 12:35:29 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84947643020    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Tue Mar  8 12:35:40 2022, MaxMem=  1073741824 cpu:        40.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19461627.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2535.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.82D-15 for   2348    628.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.55D-15 for   2535.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.48D-11 for   1829   1828.
 E= -2899.59035612674    
 DIIS: error= 5.75D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.59035612674     IErMin= 1 ErrMin= 5.75D-02
 ErrMax= 5.75D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D+01 BMatP= 2.11D+01
 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.182 Goal=   None    Shift=    0.000
 Gap=     1.797 Goal=   None    Shift=    0.000
 GapD=   -0.182 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=6.76D-01 MaxDP=1.04D+02              OVMax= 9.14D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.29D-02    CP:  1.67D+00
 E= -2900.37222982199     Delta-E=       -0.781873695249 Rises=F Damp=T
 DIIS: error= 3.59D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.37222982199     IErMin= 2 ErrMin= 3.59D-02
 ErrMax= 3.59D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D+00 BMatP= 2.11D+01
 IDIUse=3 WtCom= 6.41D-01 WtEn= 3.59D-01
 Coeff-Com: -0.177D+01 0.277D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.114D+01 0.214D+01
 Gap=     0.360 Goal=   None    Shift=    0.000
 Gap=     0.014 Goal=   None    Shift=    0.000
 RMSDP=9.98D-02 MaxDP=1.58D+01 DE=-7.82D-01 OVMax= 7.62D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.61D-02    CP:  8.43D-01  7.94D-01
 E= -2900.95956355562     Delta-E=       -0.587333733629 Rises=F Damp=F
 DIIS: error= 5.06D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.95956355562     IErMin= 2 ErrMin= 3.59D-02
 ErrMax= 5.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D+01 BMatP= 9.01D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.360D+00 0.127D-01 0.627D+00
 Coeff:      0.360D+00 0.127D-01 0.627D+00
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=4.28D-02 MaxDP=5.63D+00 DE=-5.87D-01 OVMax= 5.84D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.20D-02    CP:  5.96D-01  5.46D-02  3.63D-01
 E= -2902.21078774148     Delta-E=       -1.251224185858 Rises=F Damp=F
 DIIS: error= 1.53D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.21078774148     IErMin= 4 ErrMin= 1.53D-02
 ErrMax= 1.53D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D+00 BMatP= 9.01D+00
 IDIUse=3 WtCom= 8.47D-01 WtEn= 1.53D-01
 Coeff-Com: -0.390D+00 0.593D+00 0.154D+00 0.643D+00
 Coeff-En:   0.000D+00 0.000D+00 0.193D-01 0.981D+00
 Coeff:     -0.331D+00 0.502D+00 0.134D+00 0.695D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.68D-02 MaxDP=2.55D+00 DE=-1.25D+00 OVMax= 5.67D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.87D-03    CP:  4.64D-01  8.90D-02  5.28D-01  7.97D-01
 E= -2902.28216209847     Delta-E=       -0.071374356992 Rises=F Damp=F
 DIIS: error= 6.45D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.28216209847     IErMin= 5 ErrMin= 6.45D-03
 ErrMax= 6.45D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-01 BMatP= 1.05D+00
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.45D-02
 Coeff-Com: -0.126D+00 0.164D+00 0.135D-01 0.385D+00 0.563D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.238D+00 0.762D+00
 Coeff:     -0.118D+00 0.153D+00 0.127D-01 0.375D+00 0.576D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=5.21D-03 MaxDP=8.77D-01 DE=-7.14D-02 OVMax= 5.38D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.93D-03    CP:  5.00D-01  7.00D-02  4.68D-01  9.37D-01  9.07D-01
 E= -2902.31890016335     Delta-E=       -0.036738064880 Rises=F Damp=F
 DIIS: error= 1.21D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31890016335     IErMin= 6 ErrMin= 1.21D-03
 ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-03 BMatP= 2.69D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
 Coeff-Com: -0.308D-01 0.398D-01-0.145D-02 0.245D-01 0.139D+00 0.829D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.304D-01 0.393D-01-0.143D-02 0.242D-01 0.137D+00 0.831D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.64D-03 MaxDP=2.99D-01 DE=-3.67D-02 OVMax= 1.91D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.81D-04    CP:  4.90D-01  7.29D-02  4.81D-01  9.38D-01  9.28D-01
                    CP:  1.38D+00
 E= -2902.32181342128     Delta-E=       -0.002913257933 Rises=F Damp=F
 DIIS: error= 7.90D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32181342128     IErMin= 7 ErrMin= 7.90D-04
 ErrMax= 7.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-03 BMatP= 9.73D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.90D-03
 Coeff-Com:  0.863D-02-0.115D-01 0.126D-02-0.783D-01-0.902D-01 0.343D+00
 Coeff-Com:  0.827D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.856D-02-0.114D-01 0.125D-02-0.777D-01-0.895D-01 0.341D+00
 Coeff:      0.828D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.65D-04 MaxDP=6.86D-02 DE=-2.91D-03 OVMax= 1.74D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.01D-04    CP:  4.90D-01  7.74D-02  4.88D-01  9.46D-01  9.43D-01
                    CP:  1.57D+00  1.17D+00
 E= -2902.32297267911     Delta-E=       -0.001159257832 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32297267911     IErMin= 8 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-04 BMatP= 2.53D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
 Coeff-Com:  0.474D-03-0.429D-03 0.291D-02-0.246D-01-0.457D-01-0.523D-01
 Coeff-Com:  0.253D+00 0.867D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.473D-03-0.428D-03 0.290D-02-0.245D-01-0.455D-01-0.522D-01
 Coeff:      0.252D+00 0.867D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.65D-04 MaxDP=5.01D-02 DE=-1.16D-03 OVMax= 1.01D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  4.87D-01  7.80D-02  4.94D-01  9.42D-01  9.38D-01
                    CP:  1.60D+00  1.26D+00  1.22D+00
 E= -2902.32320855833     Delta-E=       -0.000235879219 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32320855833     IErMin= 9 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 5.30D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com: -0.334D-02 0.451D-02 0.230D-02 0.442D-02-0.976D-03-0.965D-01
 Coeff-Com: -0.628D-01 0.366D+00 0.786D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.334D-02 0.450D-02 0.230D-02 0.442D-02-0.974D-03-0.963D-01
 Coeff:     -0.627D-01 0.365D+00 0.787D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.58D-04 MaxDP=4.64D-02 DE=-2.36D-04 OVMax= 5.48D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.79D-05    CP:  4.86D-01  7.81D-02  4.97D-01  9.36D-01  9.28D-01
                    CP:  1.58D+00  1.31D+00  1.23D+00  1.55D+00
 E= -2902.32327088525     Delta-E=       -0.000062326919 Rises=F Damp=F
 DIIS: error= 5.44D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32327088525     IErMin=10 ErrMin= 5.44D-05
 ErrMax= 5.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 1.70D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-02 0.150D-02 0.385D-03 0.265D-02 0.549D-02-0.324D-02
 Coeff-Com: -0.473D-01-0.111D+00 0.970D-01 0.106D+01
 Coeff:     -0.123D-02 0.150D-02 0.385D-03 0.265D-02 0.549D-02-0.324D-02
 Coeff:     -0.473D-01-0.111D+00 0.970D-01 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=3.06D-02 DE=-6.23D-05 OVMax= 3.01D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.47D-05    CP:  4.85D-01  7.83D-02  5.00D-01  9.32D-01  9.18D-01
                    CP:  1.55D+00  1.31D+00  1.23D+00  2.08D+00  1.48D+00
 E= -2902.32328583121     Delta-E=       -0.000014945957 Rises=F Damp=F
 DIIS: error= 3.33D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32328583121     IErMin=11 ErrMin= 3.33D-05
 ErrMax= 3.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 2.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-03-0.617D-03-0.160D-03 0.241D-03 0.169D-02 0.135D-01
 Coeff-Com: -0.269D-02-0.765D-01-0.922D-01 0.279D+00 0.878D+00
 Coeff:      0.396D-03-0.617D-03-0.160D-03 0.241D-03 0.169D-02 0.135D-01
 Coeff:     -0.269D-02-0.765D-01-0.922D-01 0.279D+00 0.878D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.87D-05 MaxDP=1.31D-02 DE=-1.49D-05 OVMax= 1.19D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  4.85D-01  7.81D-02  5.00D-01  9.31D-01  9.15D-01
                    CP:  1.53D+00  1.29D+00  1.20D+00  2.27D+00  1.76D+00
                    CP:  1.30D+00
 E= -2902.32329073523     Delta-E=       -0.000004904023 Rises=F Damp=F
 DIIS: error= 2.99D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32329073523     IErMin=12 ErrMin= 2.99D-05
 ErrMax= 2.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 3.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-03-0.295D-03-0.166D-03-0.617D-03-0.102D-02 0.387D-02
 Coeff-Com:  0.123D-01 0.163D-01-0.486D-01-0.231D+00 0.202D+00 0.105D+01
 Coeff:      0.252D-03-0.295D-03-0.166D-03-0.617D-03-0.102D-02 0.387D-02
 Coeff:      0.123D-01 0.163D-01-0.486D-01-0.231D+00 0.202D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.39D-05 MaxDP=1.02D-02 DE=-4.90D-06 OVMax= 1.38D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.19D-06    CP:  4.84D-01  7.79D-02  5.01D-01  9.30D-01  9.13D-01
                    CP:  1.51D+00  1.28D+00  1.16D+00  2.40D+00  1.94D+00
                    CP:  1.65D+00  1.81D+00
 E= -2902.32329504579     Delta-E=       -0.000004310554 Rises=F Damp=F
 DIIS: error= 2.53D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32329504579     IErMin=13 ErrMin= 2.53D-05
 ErrMax= 2.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-03 0.327D-03-0.190D-04-0.256D-03-0.139D-02-0.743D-02
 Coeff-Com:  0.587D-02 0.555D-01 0.463D-01-0.276D+00-0.544D+00 0.401D+00
 Coeff-Com:  0.132D+01
 Coeff:     -0.182D-03 0.327D-03-0.190D-04-0.256D-03-0.139D-02-0.743D-02
 Coeff:      0.587D-02 0.555D-01 0.463D-01-0.276D+00-0.544D+00 0.401D+00
 Coeff:      0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.91D-05 MaxDP=1.05D-02 DE=-4.31D-06 OVMax= 2.08D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.38D-06    CP:  4.84D-01  7.78D-02  5.01D-01  9.29D-01  9.10D-01
                    CP:  1.50D+00  1.27D+00  1.13D+00  2.53D+00  2.11D+00
                    CP:  2.12D+00  3.00D+00  2.55D+00
 E= -2902.32330003799     Delta-E=       -0.000004992207 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32330003799     IErMin=14 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 1.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-03 0.184D-03 0.101D-03 0.528D-03 0.227D-03-0.630D-02
 Coeff-Com: -0.943D-02 0.291D-02 0.655D-01 0.107D+00-0.409D+00-0.790D+00
 Coeff-Com:  0.544D+00 0.149D+01
 Coeff:     -0.142D-03 0.184D-03 0.101D-03 0.528D-03 0.227D-03-0.630D-02
 Coeff:     -0.943D-02 0.291D-02 0.655D-01 0.107D+00-0.409D+00-0.790D+00
 Coeff:      0.544D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.94D-05 MaxDP=1.24D-02 DE=-4.99D-06 OVMax= 2.76D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.64D-05    CP:  4.84D-01  7.76D-02  5.01D-01  9.28D-01  9.09D-01
                    CP:  1.48D+00  1.26D+00  1.10D+00  2.66D+00  2.25D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  2.53D+00
 E= -2902.32330408119     Delta-E=       -0.000004043199 Rises=F Damp=F
 DIIS: error= 7.73D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32330408119     IErMin=15 ErrMin= 7.73D-06
 ErrMax= 7.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 8.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-04 0.395D-06 0.667D-04 0.295D-03 0.698D-03 0.155D-02
 Coeff-Com: -0.617D-02-0.274D-01-0.123D-02 0.178D+00 0.139D+00-0.496D+00
 Coeff-Com: -0.476D+00 0.520D+00 0.117D+01
 Coeff:     -0.332D-04 0.395D-06 0.667D-04 0.295D-03 0.698D-03 0.155D-02
 Coeff:     -0.617D-02-0.274D-01-0.123D-02 0.178D+00 0.139D+00-0.496D+00
 Coeff:     -0.476D+00 0.520D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=7.24D-03 DE=-4.04D-06 OVMax= 1.76D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.61D-06    CP:  4.84D-01  7.74D-02  5.01D-01  9.28D-01  9.08D-01
                    CP:  1.47D+00  1.25D+00  1.09D+00  2.71D+00  2.30D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
 E= -2902.32330512087     Delta-E=       -0.000001039683 Rises=F Damp=F
 DIIS: error= 3.34D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32330512087     IErMin=16 ErrMin= 3.34D-06
 ErrMax= 3.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-08 BMatP= 2.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-04 0.764D-04 0.108D-05-0.110D-03 0.980D-04 0.158D-02
 Coeff-Com:  0.865D-03-0.605D-02-0.147D-01 0.144D-01 0.115D+00 0.428D-01
 Coeff-Com: -0.206D+00-0.180D+00 0.249D+00 0.983D+00
 Coeff:     -0.617D-04 0.764D-04 0.108D-05-0.110D-03 0.980D-04 0.158D-02
 Coeff:      0.865D-03-0.605D-02-0.147D-01 0.144D-01 0.115D+00 0.428D-01
 Coeff:     -0.206D+00-0.180D+00 0.249D+00 0.983D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.66D-03 DE=-1.04D-06 OVMax= 4.30D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.87D-06    CP:  4.83D-01  7.74D-02  5.01D-01  9.28D-01  9.09D-01
                    CP:  1.47D+00  1.25D+00  1.09D+00  2.72D+00  2.31D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.46D+00
 E= -2902.32330520459     Delta-E=       -0.000000083714 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.32330520459     IErMin=17 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 6.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-04-0.255D-04-0.142D-04-0.533D-04-0.716D-04 0.535D-04
 Coeff-Com:  0.133D-02 0.393D-02-0.337D-02-0.291D-01 0.100D-01 0.110D+00
 Coeff-Com:  0.255D-01-0.160D+00-0.162D+00 0.315D+00 0.888D+00
 Coeff:      0.210D-04-0.255D-04-0.142D-04-0.533D-04-0.716D-04 0.535D-04
 Coeff:      0.133D-02 0.393D-02-0.337D-02-0.291D-01 0.100D-01 0.110D+00
 Coeff:      0.255D-01-0.160D+00-0.162D+00 0.315D+00 0.888D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=1.66D-04 DE=-8.37D-08 OVMax= 1.18D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.36D-07    CP:  4.83D-01  7.74D-02  5.01D-01  9.28D-01  9.09D-01
                    CP:  1.47D+00  1.25D+00  1.09D+00  2.72D+00  2.31D+00
                    CP:  2.85D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.63D+00  1.18D+00
 E= -2902.32330521850     Delta-E=       -0.000000013914 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.32330521850     IErMin=18 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 1.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.869D-05-0.774D-05 0.242D-04-0.356D-04-0.331D-03
 Coeff-Com:  0.695D-04 0.230D-02 0.286D-02-0.101D-01-0.278D-01 0.163D-01
 Coeff-Com:  0.571D-01 0.867D-02-0.988D-01-0.186D+00 0.175D+00 0.106D+01
 Coeff:      0.101D-04-0.869D-05-0.774D-05 0.242D-04-0.356D-04-0.331D-03
 Coeff:      0.695D-04 0.230D-02 0.286D-02-0.101D-01-0.278D-01 0.163D-01
 Coeff:      0.571D-01 0.867D-02-0.988D-01-0.186D+00 0.175D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.47D-04 DE=-1.39D-08 OVMax= 4.58D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.98D-07    CP:  4.83D-01  7.74D-02  5.01D-01  9.28D-01  9.09D-01
                    CP:  1.47D+00  1.25D+00  1.09D+00  2.72D+00  2.31D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.68D+00  1.31D+00  1.39D+00
 E= -2902.32330522417     Delta-E=       -0.000000005668 Rises=F Damp=F
 DIIS: error= 9.71D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.32330522417     IErMin=19 ErrMin= 9.71D-07
 ErrMax= 9.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 3.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-06-0.750D-06 0.383D-05 0.113D-04-0.655D-06-0.350D-04
 Coeff-Com: -0.337D-03-0.752D-03 0.107D-02 0.566D-02-0.635D-02-0.263D-01
 Coeff-Com:  0.156D-02 0.413D-01 0.337D-01-0.985D-01-0.242D+00 0.840D-01
 Coeff-Com:  0.121D+01
 Coeff:      0.309D-06-0.750D-06 0.383D-05 0.113D-04-0.655D-06-0.350D-04
 Coeff:     -0.337D-03-0.752D-03 0.107D-02 0.566D-02-0.635D-02-0.263D-01
 Coeff:      0.156D-02 0.413D-01 0.337D-01-0.985D-01-0.242D+00 0.840D-01
 Coeff:      0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.45D-04 DE=-5.67D-09 OVMax= 4.22D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  4.83D-01  7.74D-02  5.01D-01  9.27D-01  9.08D-01
                    CP:  1.47D+00  1.25D+00  1.09D+00  2.72D+00  2.32D+00
                    CP:  2.87D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.68D+00  1.37D+00  1.63D+00  1.45D+00
 E= -2902.32330522723     Delta-E=       -0.000000003059 Rises=F Damp=F
 DIIS: error= 7.53D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32330522723     IErMin=20 ErrMin= 7.53D-07
 ErrMax= 7.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 1.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.550D-05 0.592D-05 0.343D-05-0.134D-04 0.286D-05 0.106D-03
 Coeff-Com: -0.117D-04-0.732D-03-0.914D-03 0.304D-02 0.795D-02-0.675D-02
 Coeff-Com: -0.155D-01 0.539D-04 0.317D-01 0.457D-01-0.763D-01-0.337D+00
 Coeff-Com:  0.141D+00 0.121D+01
 Coeff:     -0.550D-05 0.592D-05 0.343D-05-0.134D-04 0.286D-05 0.106D-03
 Coeff:     -0.117D-04-0.732D-03-0.914D-03 0.304D-02 0.795D-02-0.675D-02
 Coeff:     -0.155D-01 0.539D-04 0.317D-01 0.457D-01-0.763D-01-0.337D+00
 Coeff:      0.141D+00 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.81D-07 MaxDP=1.34D-04 DE=-3.06D-09 OVMax= 4.01D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.32330522864     Delta-E=       -0.000000001413 Rises=F Damp=F
 DIIS: error= 5.59D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32330522864     IErMin=20 ErrMin= 5.59D-07
 ErrMax= 5.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 7.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-06-0.127D-05-0.565D-05 0.777D-05 0.241D-04 0.168D-03
 Coeff-Com:  0.269D-03-0.613D-03-0.204D-02 0.523D-02 0.116D-01-0.438D-02
 Coeff-Com: -0.213D-01-0.129D-01 0.614D-01 0.135D+00-0.116D+00-0.723D+00
 Coeff-Com:  0.239D+00 0.143D+01
 Coeff:     -0.285D-06-0.127D-05-0.565D-05 0.777D-05 0.241D-04 0.168D-03
 Coeff:      0.269D-03-0.613D-03-0.204D-02 0.523D-02 0.116D-01-0.438D-02
 Coeff:     -0.213D-01-0.129D-01 0.614D-01 0.135D+00-0.116D+00-0.723D+00
 Coeff:      0.239D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.40D-07 MaxDP=1.23D-04 DE=-1.41D-09 OVMax= 4.90D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.47D-07    CP:  1.00D+00
 E= -2902.32330523012     Delta-E=       -0.000000001476 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32330523012     IErMin=20 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 4.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-05 0.100D-04 0.991D-05-0.510D-04 0.457D-05 0.296D-03
 Coeff-Com:  0.304D-03-0.101D-02-0.115D-02 0.461D-02 0.280D-02-0.531D-02
 Coeff-Com: -0.131D-01 0.366D-02 0.710D-01 0.995D-01-0.295D+00-0.488D+00
 Coeff-Com:  0.441D+00 0.118D+01
 Coeff:     -0.223D-05 0.100D-04 0.991D-05-0.510D-04 0.457D-05 0.296D-03
 Coeff:      0.304D-03-0.101D-02-0.115D-02 0.461D-02 0.280D-02-0.531D-02
 Coeff:     -0.131D-01 0.366D-02 0.710D-01 0.995D-01-0.295D+00-0.488D+00
 Coeff:      0.441D+00 0.118D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.71D-07 MaxDP=2.70D-05 DE=-1.48D-09 OVMax= 3.77D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  1.00D+00  1.51D+00
 E= -2902.32330523080     Delta-E=       -0.000000000680 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32330523080     IErMin=20 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-11 BMatP= 1.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-05-0.425D-05 0.154D-04-0.720D-04-0.234D-03 0.145D-03
 Coeff-Com:  0.124D-02-0.194D-02-0.541D-02 0.115D-02 0.961D-02 0.698D-02
 Coeff-Com: -0.275D-01-0.688D-01 0.647D-01 0.366D+00-0.168D+00-0.753D+00
 Coeff-Com:  0.122D+00 0.145D+01
 Coeff:      0.253D-05-0.425D-05 0.154D-04-0.720D-04-0.234D-03 0.145D-03
 Coeff:      0.124D-02-0.194D-02-0.541D-02 0.115D-02 0.961D-02 0.698D-02
 Coeff:     -0.275D-01-0.688D-01 0.647D-01 0.366D+00-0.168D+00-0.753D+00
 Coeff:      0.122D+00 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=1.93D-05 DE=-6.80D-10 OVMax= 2.95D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.00D+00  1.76D+00  2.12D+00
 E= -2902.32330523110     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 6.27D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32330523110     IErMin=20 ErrMin= 6.27D-08
 ErrMax= 6.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 7.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-05 0.837D-05-0.145D-04-0.483D-04-0.441D-04-0.147D-04
 Coeff-Com: -0.811D-03-0.746D-03 0.157D-02 0.209D-02 0.275D-03-0.887D-02
 Coeff-Com: -0.214D-01 0.102D-01 0.119D+00 0.568D-01-0.225D+00-0.279D+00
 Coeff-Com:  0.242D+00 0.110D+01
 Coeff:     -0.169D-05 0.837D-05-0.145D-04-0.483D-04-0.441D-04-0.147D-04
 Coeff:     -0.811D-03-0.746D-03 0.157D-02 0.209D-02 0.275D-03-0.887D-02
 Coeff:     -0.214D-01 0.102D-01 0.119D+00 0.568D-01-0.225D+00-0.279D+00
 Coeff:      0.242D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=7.58D-06 DE=-2.96D-10 OVMax= 1.13D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.06D-08    CP:  1.00D+00  1.87D+00  2.53D+00  1.33D+00
 E= -2902.32330523111     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.94D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32330523111     IErMin=20 ErrMin= 1.94D-08
 ErrMax= 1.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 1.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-04 0.845D-05 0.906D-04 0.525D-04-0.278D-03-0.534D-04
 Coeff-Com:  0.611D-03 0.440D-03-0.101D-02-0.172D-02 0.270D-02 0.133D-01
 Coeff-Com: -0.101D-01-0.657D-01 0.352D-01 0.152D+00-0.483D-01-0.330D+00
 Coeff-Com:  0.661D-01 0.119D+01
 Coeff:     -0.148D-04 0.845D-05 0.906D-04 0.525D-04-0.278D-03-0.534D-04
 Coeff:      0.611D-03 0.440D-03-0.101D-02-0.172D-02 0.270D-02 0.133D-01
 Coeff:     -0.101D-01-0.657D-01 0.352D-01 0.152D+00-0.483D-01-0.330D+00
 Coeff:      0.661D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.75D-08 MaxDP=5.05D-06 DE=-1.91D-11 OVMax= 3.80D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  1.00D+00  1.92D+00  2.64D+00  1.35D+00  1.14D+00
 E= -2902.32330523116     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 8.85D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32330523116     IErMin=20 ErrMin= 8.85D-09
 ErrMax= 8.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-13 BMatP= 3.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.656D-05 0.106D-04-0.389D-05-0.392D-04 0.230D-03 0.259D-03
 Coeff-Com: -0.300D-03-0.561D-03-0.291D-03 0.170D-02 0.588D-02-0.309D-02
 Coeff-Com: -0.295D-01-0.290D-02 0.598D-01 0.357D-01-0.973D-01-0.159D+00
 Coeff-Com:  0.233D+00 0.957D+00
 Coeff:      0.656D-05 0.106D-04-0.389D-05-0.392D-04 0.230D-03 0.259D-03
 Coeff:     -0.300D-03-0.561D-03-0.291D-03 0.170D-02 0.588D-02-0.309D-02
 Coeff:     -0.295D-01-0.290D-02 0.598D-01 0.357D-01-0.973D-01-0.159D+00
 Coeff:      0.233D+00 0.957D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=3.22D-06 DE=-4.82D-11 OVMax= 7.13D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.28D-09    CP:  1.00D+00  1.95D+00  2.61D+00  1.31D+00  1.17D+00
                    CP:  1.30D+00
 E= -2902.32330523124     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 6.78D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32330523124     IErMin=20 ErrMin= 6.78D-09
 ErrMax= 6.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 5.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-05 0.189D-05 0.718D-05 0.637D-04 0.588D-04-0.117D-03
 Coeff-Com: -0.140D-03-0.356D-04 0.480D-03 0.136D-02-0.162D-03-0.681D-02
 Coeff-Com: -0.436D-02 0.902D-02 0.189D-01-0.134D-02-0.600D-01-0.726D-01
 Coeff-Com:  0.271D+00 0.845D+00
 Coeff:     -0.199D-05 0.189D-05 0.718D-05 0.637D-04 0.588D-04-0.117D-03
 Coeff:     -0.140D-03-0.356D-04 0.480D-03 0.136D-02-0.162D-03-0.681D-02
 Coeff:     -0.436D-02 0.902D-02 0.189D-01-0.134D-02-0.600D-01-0.726D-01
 Coeff:      0.271D+00 0.845D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=2.70D-06 DE=-7.55D-11 OVMax= 1.76D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.54D-09    CP:  1.00D+00  1.96D+00  2.58D+00  1.30D+00  1.17D+00
                    CP:  1.37D+00  1.32D+00
 E= -2902.32330523117     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 6.38D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.32330523124     IErMin=20 ErrMin= 6.38D-09
 ErrMax= 6.38D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-14 BMatP= 1.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.529D-06-0.106D-04-0.336D-04 0.779D-05 0.399D-04 0.354D-04
 Coeff-Com:  0.537D-04-0.187D-03-0.109D-02 0.464D-03 0.566D-02 0.228D-03
 Coeff-Com: -0.134D-01-0.384D-02 0.248D-01 0.214D-01-0.771D-01-0.130D+00
 Coeff-Com:  0.207D+00 0.966D+00
 Coeff:     -0.529D-06-0.106D-04-0.336D-04 0.779D-05 0.399D-04 0.354D-04
 Coeff:      0.537D-04-0.187D-03-0.109D-02 0.464D-03 0.566D-02 0.228D-03
 Coeff:     -0.134D-01-0.384D-02 0.248D-01 0.214D-01-0.771D-01-0.130D+00
 Coeff:      0.207D+00 0.966D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.87D-09 MaxDP=1.07D-06 DE= 7.09D-11 OVMax= 1.70D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.48D-09    CP:  1.00D+00  1.96D+00  2.57D+00  1.28D+00  1.15D+00
                    CP:  1.42D+00  1.52D+00  1.28D+00
 E= -2902.32330523122     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 5.46D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.32330523124     IErMin=20 ErrMin= 5.46D-09
 ErrMax= 5.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-14 BMatP= 4.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-05-0.289D-04-0.980D-05 0.516D-04 0.465D-04-0.642D-05
 Coeff-Com: -0.220D-03-0.524D-03 0.421D-03 0.287D-02 0.420D-03-0.518D-02
 Coeff-Com: -0.466D-02 0.649D-02 0.174D-01-0.702D-03-0.864D-01-0.156D+00
 Coeff-Com:  0.174D+00 0.105D+01
 Coeff:     -0.511D-05-0.289D-04-0.980D-05 0.516D-04 0.465D-04-0.642D-05
 Coeff:     -0.220D-03-0.524D-03 0.421D-03 0.287D-02 0.420D-03-0.518D-02
 Coeff:     -0.466D-02 0.649D-02 0.174D-01-0.702D-03-0.864D-01-0.156D+00
 Coeff:      0.174D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.76D-09 MaxDP=5.16D-07 DE=-5.37D-11 OVMax= 1.68D-07

 Error on total polarization charges =  0.01452
 SCF Done:  E(UBHandHLYP) =  -2902.32330523     A.U. after   29 cycles
            NFock= 29  Conv=0.28D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892813208312D+03 PE=-1.122303043832D+04 EE= 3.247878250450D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Mar  8 13:04:46 2022, MaxMem=  1073741824 cpu:      6976.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.10609955D+03


 **** Warning!!: The largest beta MO coefficient is  0.10593339D+03

 Leave Link  801 at Tue Mar  8 13:04:47 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Tue Mar  8 13:04:48 2022, MaxMem=  1073741824 cpu:         3.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Mar  8 13:04:50 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     232
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Mar  8 13:39:55 2022, MaxMem=  1073741824 cpu:      8414.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.69D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.38D+01 7.92D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.22D-01 1.12D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 4.05D-03 5.74D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.75D-05 6.87D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.21D-07 3.54D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 3.86D-09 3.20D-06.
     42 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.20D-11 3.37D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.55D-13 2.17D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 6.24D-15 4.91D-09.
      3 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 9.59D-14 4.07D-08.
      1 vectors produced by pass 11 Test12= 6.72D-14 1.00D-09 XBig12= 7.31D-16 1.79D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   808 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Mar  8 16:24:35 2022, MaxMem=  1073741824 cpu:     37578.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41926-102.75084 -39.82013 -34.88573 -34.87675
 Alpha  occ. eigenvalues --  -34.84909 -19.80289 -19.78976 -19.76177 -19.73591
 Alpha  occ. eigenvalues --  -14.88178 -14.87836 -10.79799 -10.78159 -10.68139
 Alpha  occ. eigenvalues --  -10.67018 -10.63980 -10.63887 -10.62185 -10.61639
 Alpha  occ. eigenvalues --  -10.60593 -10.60513  -9.82846  -7.47931  -7.47600
 Alpha  occ. eigenvalues --   -7.47582  -4.80133  -3.25415  -3.23666  -3.18025
 Alpha  occ. eigenvalues --   -1.32049  -1.30063  -1.22923  -1.20855  -1.11200
 Alpha  occ. eigenvalues --   -1.10761  -0.92178  -0.91077  -0.89822  -0.88683
 Alpha  occ. eigenvalues --   -0.86995  -0.78965  -0.77816  -0.75069  -0.74670
 Alpha  occ. eigenvalues --   -0.71126  -0.70704  -0.67395  -0.66357  -0.65446
 Alpha  occ. eigenvalues --   -0.63706  -0.62744  -0.59782  -0.59062  -0.58301
 Alpha  occ. eigenvalues --   -0.57634  -0.56402  -0.56033  -0.55823  -0.55202
 Alpha  occ. eigenvalues --   -0.54446  -0.53911  -0.53738  -0.52780  -0.52299
 Alpha  occ. eigenvalues --   -0.51370  -0.49394  -0.47811  -0.47646  -0.46250
 Alpha  occ. eigenvalues --   -0.45524  -0.45262  -0.44574  -0.43875  -0.43438
 Alpha  occ. eigenvalues --   -0.43224  -0.42894  -0.41885  -0.40833  -0.40480
 Alpha  occ. eigenvalues --   -0.39703  -0.38535  -0.34599  -0.34367  -0.33984
 Alpha virt. eigenvalues --   -0.00461   0.00142   0.01141   0.01977   0.02071
 Alpha virt. eigenvalues --    0.02166   0.02867   0.03210   0.03272   0.04573
 Alpha virt. eigenvalues --    0.04938   0.05335   0.05383   0.05708   0.06026
 Alpha virt. eigenvalues --    0.06308   0.06470   0.07734   0.08235   0.08384
 Alpha virt. eigenvalues --    0.08756   0.09153   0.09591   0.09834   0.10010
 Alpha virt. eigenvalues --    0.10888   0.11261   0.11523   0.11680   0.12220
 Alpha virt. eigenvalues --    0.12578   0.13298   0.13673   0.14040   0.14091
 Alpha virt. eigenvalues --    0.14359   0.14644   0.14740   0.15242   0.15961
 Alpha virt. eigenvalues --    0.16159   0.16353   0.16481   0.16711   0.16925
 Alpha virt. eigenvalues --    0.17233   0.17407   0.17488   0.18129   0.18315
 Alpha virt. eigenvalues --    0.18647   0.18922   0.19155   0.19273   0.19557
 Alpha virt. eigenvalues --    0.19638   0.20098   0.20467   0.20532   0.20976
 Alpha virt. eigenvalues --    0.21309   0.21424   0.21643   0.21913   0.22233
 Alpha virt. eigenvalues --    0.22498   0.22774   0.23332   0.23724   0.24608
 Alpha virt. eigenvalues --    0.24820   0.25632   0.25905   0.26515   0.26617
 Alpha virt. eigenvalues --    0.26920   0.27998   0.28278   0.28448   0.28830
 Alpha virt. eigenvalues --    0.29428   0.29992   0.30812   0.31319   0.31950
 Alpha virt. eigenvalues --    0.32123   0.32738   0.32945   0.33200   0.33701
 Alpha virt. eigenvalues --    0.33790   0.33971   0.34401   0.34809   0.35998
 Alpha virt. eigenvalues --    0.36316   0.36577   0.36612   0.37233   0.37818
 Alpha virt. eigenvalues --    0.38641   0.38899   0.39226   0.40177   0.40523
 Alpha virt. eigenvalues --    0.40705   0.41348   0.41683   0.42051   0.43151
 Alpha virt. eigenvalues --    0.43722   0.44486   0.44781   0.45377   0.45595
 Alpha virt. eigenvalues --    0.45984   0.47004   0.47340   0.47698   0.47990
 Alpha virt. eigenvalues --    0.48344   0.48831   0.49638   0.50083   0.51660
 Alpha virt. eigenvalues --    0.52196   0.53297   0.55343   0.55646   0.56053
 Alpha virt. eigenvalues --    0.57950   0.58940   0.61715   0.63722   0.64406
 Alpha virt. eigenvalues --    0.68901   0.72501   0.73624   0.74479   0.76452
 Alpha virt. eigenvalues --    0.76801   0.77484   0.78535   0.78678   0.79755
 Alpha virt. eigenvalues --    0.80405   0.81322   0.81560   0.81867   0.82614
 Alpha virt. eigenvalues --    0.83669   0.84008   0.85191   0.85496   0.85883
 Alpha virt. eigenvalues --    0.87525   0.87719   0.88597   0.88918   0.90323
 Alpha virt. eigenvalues --    0.91148   0.92999   0.94556   0.95964   0.98166
 Alpha virt. eigenvalues --    0.98814   0.99740   1.01173   1.02007   1.02991
 Alpha virt. eigenvalues --    1.04329   1.05967   1.06668   1.07802   1.09125
 Alpha virt. eigenvalues --    1.10793   1.11118   1.11592   1.11839   1.12158
 Alpha virt. eigenvalues --    1.13053   1.13901   1.14459   1.15315   1.16075
 Alpha virt. eigenvalues --    1.18307   1.19756   1.19975   1.20976   1.21622
 Alpha virt. eigenvalues --    1.22591   1.22921   1.23604   1.24823   1.25429
 Alpha virt. eigenvalues --    1.26612   1.27620   1.29074   1.30048   1.30915
 Alpha virt. eigenvalues --    1.31797   1.32813   1.33421   1.34556   1.38601
 Alpha virt. eigenvalues --    1.39480   1.40547   1.41724   1.42535   1.43568
 Alpha virt. eigenvalues --    1.44265   1.45121   1.46908   1.48575   1.49248
 Alpha virt. eigenvalues --    1.50354   1.50709   1.52772   1.52965   1.54355
 Alpha virt. eigenvalues --    1.55269   1.56134   1.58802   1.60144   1.62369
 Alpha virt. eigenvalues --    1.63396   1.65212   1.66335   1.69144   1.71139
 Alpha virt. eigenvalues --    1.71449   1.73174   1.74064   1.76487   1.77035
 Alpha virt. eigenvalues --    1.78718   1.80321   1.81270   1.82184   1.84617
 Alpha virt. eigenvalues --    1.87171   1.87538   1.88440   1.89327   1.90213
 Alpha virt. eigenvalues --    1.90841   1.91821   1.92648   1.94172   1.94596
 Alpha virt. eigenvalues --    1.95558   1.97130   1.98185   2.00286   2.01270
 Alpha virt. eigenvalues --    2.01531   2.03349   2.04504   2.05720   2.06700
 Alpha virt. eigenvalues --    2.07772   2.08330   2.09227   2.11662   2.13720
 Alpha virt. eigenvalues --    2.15531   2.16386   2.17363   2.18431   2.20086
 Alpha virt. eigenvalues --    2.21347   2.22156   2.23807   2.24716   2.25374
 Alpha virt. eigenvalues --    2.27221   2.28499   2.30687   2.31674   2.34384
 Alpha virt. eigenvalues --    2.37144   2.37424   2.38900   2.40042   2.41028
 Alpha virt. eigenvalues --    2.41929   2.43655   2.44211   2.45659   2.47223
 Alpha virt. eigenvalues --    2.47452   2.48889   2.49575   2.50642   2.50921
 Alpha virt. eigenvalues --    2.52367   2.52860   2.54078   2.55453   2.56579
 Alpha virt. eigenvalues --    2.57414   2.57673   2.58086   2.59132   2.60587
 Alpha virt. eigenvalues --    2.60841   2.61445   2.62961   2.63681   2.64071
 Alpha virt. eigenvalues --    2.64802   2.66373   2.67943   2.68213   2.69646
 Alpha virt. eigenvalues --    2.70830   2.71130   2.72019   2.72547   2.72908
 Alpha virt. eigenvalues --    2.74752   2.75958   2.76769   2.77162   2.79029
 Alpha virt. eigenvalues --    2.81014   2.81779   2.82798   2.85332   2.86388
 Alpha virt. eigenvalues --    2.88250   2.89317   2.90248   2.92166   2.92243
 Alpha virt. eigenvalues --    2.92972   2.95610   2.96724   2.97798   2.98942
 Alpha virt. eigenvalues --    3.00792   3.02191   3.03200   3.04638   3.04945
 Alpha virt. eigenvalues --    3.06653   3.08635   3.11359   3.12568   3.13404
 Alpha virt. eigenvalues --    3.14672   3.18326   3.19282   3.23701   3.23875
 Alpha virt. eigenvalues --    3.26181   3.36591   3.39102   3.42684   3.45638
 Alpha virt. eigenvalues --    3.46334   3.49434   3.50057   3.52788   3.54098
 Alpha virt. eigenvalues --    3.56190   3.57463   3.61100   3.65501   3.67633
 Alpha virt. eigenvalues --    3.68947   3.69100   3.71246   3.73341   3.74551
 Alpha virt. eigenvalues --    3.78201   4.00655   4.11392   4.28727   4.53284
 Alpha virt. eigenvalues --    4.54798   4.57631   4.61284   4.61911   4.63813
 Alpha virt. eigenvalues --    4.68526   4.69622   4.71455   4.78929   4.83650
 Alpha virt. eigenvalues --    4.89331   4.94050   4.97122   5.01249   5.06453
 Alpha virt. eigenvalues --    5.13280  41.68258
  Beta  occ. eigenvalues -- -325.41886-102.75006 -39.79184 -34.84872 -34.84589
  Beta  occ. eigenvalues --  -34.84118 -19.80286 -19.78976 -19.75995 -19.73592
  Beta  occ. eigenvalues --  -14.87960 -14.87608 -10.79801 -10.78159 -10.68143
  Beta  occ. eigenvalues --  -10.67027 -10.63989 -10.63892 -10.62185 -10.61634
  Beta  occ. eigenvalues --  -10.60592 -10.60505  -9.82770  -7.47671  -7.47556
  Beta  occ. eigenvalues --   -7.47538  -4.73740  -3.15956  -3.15006  -3.14514
  Beta  occ. eigenvalues --   -1.31938  -1.30063  -1.22667  -1.20852  -1.10899
  Beta  occ. eigenvalues --   -1.10444  -0.92064  -0.90935  -0.89794  -0.88656
  Beta  occ. eigenvalues --   -0.86382  -0.78816  -0.77783  -0.74898  -0.74632
  Beta  occ. eigenvalues --   -0.71009  -0.70629  -0.67296  -0.65656  -0.65098
  Beta  occ. eigenvalues --   -0.62797  -0.60066  -0.59535  -0.58110  -0.57379
  Beta  occ. eigenvalues --   -0.56411  -0.55872  -0.55466  -0.54825  -0.53508
  Beta  occ. eigenvalues --   -0.52750  -0.52094  -0.51147  -0.50904  -0.50420
  Beta  occ. eigenvalues --   -0.49233  -0.47559  -0.47313  -0.46109  -0.45471
  Beta  occ. eigenvalues --   -0.45205  -0.44676  -0.43805  -0.43483  -0.43324
  Beta  occ. eigenvalues --   -0.42873  -0.41734  -0.41014  -0.40725  -0.39128
  Beta  occ. eigenvalues --   -0.38427  -0.37572  -0.34281  -0.34121
  Beta virt. eigenvalues --   -0.03828  -0.00404   0.00161   0.01191   0.01984
  Beta virt. eigenvalues --    0.02074   0.02176   0.02883   0.03220   0.03293
  Beta virt. eigenvalues --    0.04602   0.04944   0.05353   0.05409   0.05713
  Beta virt. eigenvalues --    0.06048   0.06313   0.06485   0.07744   0.08278
  Beta virt. eigenvalues --    0.08418   0.08762   0.09162   0.09632   0.09841
  Beta virt. eigenvalues --    0.10072   0.10927   0.11285   0.11539   0.11721
  Beta virt. eigenvalues --    0.12228   0.12586   0.13363   0.13698   0.14075
  Beta virt. eigenvalues --    0.14100   0.14415   0.14667   0.14789   0.15292
  Beta virt. eigenvalues --    0.16005   0.16181   0.16399   0.16509   0.16736
  Beta virt. eigenvalues --    0.16954   0.17258   0.17418   0.17586   0.18150
  Beta virt. eigenvalues --    0.18338   0.18682   0.18938   0.19182   0.19285
  Beta virt. eigenvalues --    0.19584   0.19648   0.20111   0.20488   0.20589
  Beta virt. eigenvalues --    0.21015   0.21349   0.21441   0.21665   0.21958
  Beta virt. eigenvalues --    0.22250   0.22548   0.22809   0.23357   0.23766
  Beta virt. eigenvalues --    0.24667   0.24829   0.25679   0.25957   0.26550
  Beta virt. eigenvalues --    0.26650   0.26944   0.28045   0.28331   0.28476
  Beta virt. eigenvalues --    0.28892   0.29523   0.30051   0.30843   0.31366
  Beta virt. eigenvalues --    0.31971   0.32161   0.32766   0.33019   0.33234
  Beta virt. eigenvalues --    0.33739   0.33820   0.34041   0.34449   0.34824
  Beta virt. eigenvalues --    0.36113   0.36340   0.36604   0.36643   0.37255
  Beta virt. eigenvalues --    0.37840   0.38728   0.38990   0.39290   0.40270
  Beta virt. eigenvalues --    0.40538   0.40753   0.41473   0.41708   0.42103
  Beta virt. eigenvalues --    0.43203   0.43763   0.44527   0.44822   0.45427
  Beta virt. eigenvalues --    0.45634   0.46048   0.47042   0.47373   0.47729
  Beta virt. eigenvalues --    0.48041   0.48375   0.48953   0.49715   0.50122
  Beta virt. eigenvalues --    0.51786   0.52229   0.53357   0.55437   0.55734
  Beta virt. eigenvalues --    0.56173   0.58045   0.58996   0.62001   0.63838
  Beta virt. eigenvalues --    0.64718   0.69286   0.72795   0.73735   0.74504
  Beta virt. eigenvalues --    0.76477   0.76852   0.77534   0.78597   0.78703
  Beta virt. eigenvalues --    0.79823   0.80465   0.81373   0.81615   0.82016
  Beta virt. eigenvalues --    0.82662   0.83694   0.84051   0.85217   0.85531
  Beta virt. eigenvalues --    0.85928   0.87556   0.87777   0.88814   0.89012
  Beta virt. eigenvalues --    0.90384   0.91227   0.93161   0.94603   0.96081
  Beta virt. eigenvalues --    0.98224   0.98971   0.99825   1.01236   1.02070
  Beta virt. eigenvalues --    1.03096   1.04459   1.06281   1.06985   1.07949
  Beta virt. eigenvalues --    1.09223   1.10840   1.11176   1.11898   1.11987
  Beta virt. eigenvalues --    1.12350   1.13183   1.14040   1.14706   1.15458
  Beta virt. eigenvalues --    1.16217   1.18372   1.19818   1.20050   1.21029
  Beta virt. eigenvalues --    1.21673   1.22683   1.22998   1.23643   1.24886
  Beta virt. eigenvalues --    1.25490   1.26635   1.27708   1.29171   1.30095
  Beta virt. eigenvalues --    1.31092   1.31854   1.32872   1.33465   1.34607
  Beta virt. eigenvalues --    1.38723   1.39599   1.40670   1.41804   1.42634
  Beta virt. eigenvalues --    1.43680   1.44382   1.45246   1.47114   1.48611
  Beta virt. eigenvalues --    1.49286   1.50430   1.50775   1.52844   1.53022
  Beta virt. eigenvalues --    1.54451   1.55312   1.56266   1.59005   1.60251
  Beta virt. eigenvalues --    1.62532   1.63453   1.65269   1.66491   1.69207
  Beta virt. eigenvalues --    1.71177   1.71511   1.73243   1.74133   1.76554
  Beta virt. eigenvalues --    1.77177   1.78812   1.80421   1.81559   1.82280
  Beta virt. eigenvalues --    1.84856   1.87251   1.87615   1.88518   1.89423
  Beta virt. eigenvalues --    1.90319   1.90910   1.91994   1.92714   1.94382
  Beta virt. eigenvalues --    1.94692   1.95632   1.97285   1.98252   2.00350
  Beta virt. eigenvalues --    2.01349   2.01637   2.03410   2.04579   2.05893
  Beta virt. eigenvalues --    2.06823   2.07881   2.08431   2.09359   2.11728
  Beta virt. eigenvalues --    2.13774   2.15652   2.16458   2.17422   2.18475
  Beta virt. eigenvalues --    2.20188   2.21515   2.22271   2.23955   2.24822
  Beta virt. eigenvalues --    2.25445   2.27294   2.28965   2.30880   2.31785
  Beta virt. eigenvalues --    2.34443   2.37213   2.37540   2.39081   2.40341
  Beta virt. eigenvalues --    2.41129   2.42161   2.43884   2.44497   2.45985
  Beta virt. eigenvalues --    2.47446   2.47732   2.49031   2.49812   2.50883
  Beta virt. eigenvalues --    2.51489   2.52590   2.53073   2.54340   2.55683
  Beta virt. eigenvalues --    2.56674   2.57551   2.58117   2.58227   2.59220
  Beta virt. eigenvalues --    2.60906   2.61256   2.61671   2.63121   2.63907
  Beta virt. eigenvalues --    2.64301   2.64932   2.66540   2.68232   2.68444
  Beta virt. eigenvalues --    2.69755   2.70944   2.71365   2.72256   2.72672
  Beta virt. eigenvalues --    2.73121   2.75718   2.76380   2.77056   2.77295
  Beta virt. eigenvalues --    2.79264   2.81079   2.81904   2.82953   2.86133
  Beta virt. eigenvalues --    2.86720   2.88552   2.89378   2.90369   2.92226
  Beta virt. eigenvalues --    2.92613   2.93110   2.95887   2.97015   2.98013
  Beta virt. eigenvalues --    2.99476   3.01068   3.02419   3.03849   3.05045
  Beta virt. eigenvalues --    3.05391   3.07345   3.09119   3.11724   3.13158
  Beta virt. eigenvalues --    3.13958   3.14876   3.18655   3.19426   3.23815
  Beta virt. eigenvalues --    3.24073   3.26230   3.36785   3.39141   3.42704
  Beta virt. eigenvalues --    3.45649   3.46344   3.49460   3.50076   3.52808
  Beta virt. eigenvalues --    3.54130   3.56206   3.57484   3.61158   3.65509
  Beta virt. eigenvalues --    3.67658   3.68982   3.69104   3.71269   3.73426
  Beta virt. eigenvalues --    3.74651   3.78226   4.01185   4.12968   4.30321
  Beta virt. eigenvalues --    4.53307   4.54838   4.57753   4.61376   4.62051
  Beta virt. eigenvalues --    4.63861   4.68548   4.69652   4.71486   4.78996
  Beta virt. eigenvalues --    4.83712   4.89403   4.94074   4.97193   5.01285
  Beta virt. eigenvalues --    5.06514   5.13383  41.70088
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.525857   0.148869   0.001111   0.429765   0.364608  -0.132567
     2  C    0.148869   5.651999   0.075295  -0.078030  -0.013966  -0.283288
     3  C    0.001111   0.075295   6.041961  -0.072824   0.001177  -0.485973
     4  H    0.429765  -0.078030  -0.072824   0.567677  -0.038129  -0.052168
     5  H    0.364608  -0.013966   0.001177  -0.038129   0.503290  -0.001370
     6  C   -0.132567  -0.283288  -0.485973  -0.052168  -0.001370   7.698375
     7  H   -0.026844   0.005319   0.416431  -0.007278   0.002141  -0.038419
     8  H   -0.005222  -0.032600   0.399988   0.015612  -0.011802  -0.085386
     9  N   -0.180208   0.280814   0.045730   0.030211   0.013423  -0.289934
    10  H   -0.034686   0.376762  -0.006350   0.018864  -0.013467   0.014299
    11  H   -0.011612   0.383337   0.025495  -0.018216   0.001426   0.003405
    12  H    0.038417  -0.048367  -0.014227  -0.000133   0.002777  -0.074563
    13  C    0.158628   0.020908  -0.053999   0.028448   0.007327  -0.775449
    14  H    0.007597  -0.000829  -0.067173  -0.005168  -0.000136   0.590938
    15  O   -0.003000   0.026013   0.011209  -0.011252   0.001366  -0.078159
    16  O   -0.004194  -0.000546   0.008303   0.003040  -0.000891  -0.091353
    17  H   -0.004226   0.004730   0.012206   0.000156   0.000312   0.015669
    18  C   -0.002361  -0.016846   0.007021   0.001316  -0.000313  -0.027641
    19  C    0.000200  -0.004384   0.000811  -0.001095   0.000028  -0.003390
    20  C   -0.002779  -0.002467   0.003297   0.004411  -0.000386  -0.014507
    21  H    0.000041   0.000079   0.000072  -0.000045   0.000006  -0.000150
    22  H   -0.000003  -0.000067  -0.000048   0.000047  -0.000003  -0.000162
    23  C    0.035008  -0.075465   0.010801  -0.014368   0.001512  -0.009565
    24  H    0.000170  -0.000426   0.000102  -0.000095   0.000011  -0.000556
    25  H   -0.000125  -0.000203   0.000060  -0.000095  -0.000023   0.000130
    26  C   -0.035864   0.078461  -0.010896   0.009372  -0.001351   0.038784
    27  N   -0.009288  -0.050662  -0.005094   0.004775  -0.002581   0.003011
    28  H    0.000307   0.000406  -0.000054  -0.000182   0.000061  -0.000788
    29  H    0.000207  -0.001530  -0.000030   0.000107  -0.000011   0.001541
    30  H    0.000624  -0.000711  -0.002182   0.000699  -0.000030  -0.001802
    31  O   -0.011660   0.007148   0.016141  -0.006506   0.001318  -0.013345
    32  O   -0.003868   0.003281   0.001600  -0.002951  -0.000176  -0.000799
    33  H    0.000228   0.000334  -0.000341   0.001102   0.000030  -0.000367
    34  Cu   0.056091  -0.437515  -0.010062   0.020831  -0.013745   0.152664
    35  Cl  -0.010859  -0.015198   0.010970   0.000156  -0.000085  -0.059856
    36  H    0.002864   0.000486  -0.000245  -0.001058   0.000533   0.002232
               7          8          9         10         11         12
     1  C   -0.026844  -0.005222  -0.180208  -0.034686  -0.011612   0.038417
     2  C    0.005319  -0.032600   0.280814   0.376762   0.383337  -0.048367
     3  C    0.416431   0.399988   0.045730  -0.006350   0.025495  -0.014227
     4  H   -0.007278   0.015612   0.030211   0.018864  -0.018216  -0.000133
     5  H    0.002141  -0.011802   0.013423  -0.013467   0.001426   0.002777
     6  C   -0.038419  -0.085386  -0.289934   0.014299   0.003405  -0.074563
     7  H    0.519383  -0.037211   0.003477   0.002985  -0.002606  -0.001635
     8  H   -0.037211   0.524226   0.016745   0.004907   0.001633   0.002691
     9  N    0.003477   0.016745   7.617018  -0.032114  -0.042696   0.295093
    10  H    0.002985   0.004907  -0.032114   0.542379  -0.044201  -0.012039
    11  H   -0.002606   0.001633  -0.042696  -0.044201   0.525989   0.002541
    12  H   -0.001635   0.002691   0.295093  -0.012039   0.002541   0.332562
    13  C   -0.044406   0.022732   0.157978  -0.011638  -0.002260   0.018222
    14  H    0.012968  -0.027314  -0.085066   0.001366   0.000131  -0.010793
    15  O    0.007013  -0.003066   0.036547  -0.000889   0.000737  -0.004178
    16  O    0.000913   0.001093   0.006305   0.000365  -0.000248   0.000800
    17  H   -0.000965   0.000028   0.002739   0.000534   0.000227   0.000214
    18  C   -0.000794   0.000475  -0.054667  -0.000840   0.000770   0.003301
    19  C   -0.000103   0.000012  -0.007917  -0.000345   0.001320   0.000680
    20  C   -0.000318   0.000168  -0.023181   0.000158  -0.000063   0.001294
    21  H    0.000008   0.000000   0.000480   0.000000  -0.000006   0.000037
    22  H   -0.000009   0.000000  -0.000414   0.000000   0.000011  -0.000029
    23  C    0.000526   0.000808  -0.051684  -0.002627   0.011042   0.011717
    24  H    0.000000   0.000005   0.000375  -0.000018  -0.000037   0.000191
    25  H    0.000004   0.000004  -0.000933  -0.000001   0.000057  -0.000072
    26  C   -0.000664  -0.000837   0.051619   0.003090  -0.010084  -0.012839
    27  N   -0.001567   0.000760  -0.122941  -0.000733   0.005329  -0.003859
    28  H    0.000049  -0.000014   0.002457  -0.000023  -0.000031   0.000585
    29  H   -0.000037   0.000021  -0.001157  -0.000038   0.000035   0.000629
    30  H   -0.000013  -0.000148  -0.003689   0.000222  -0.000107  -0.000181
    31  O    0.000247  -0.000061  -0.011055   0.000364  -0.004868   0.001428
    32  O    0.000077   0.000018   0.000604   0.000061  -0.000236   0.000058
    33  H   -0.000069  -0.000007   0.001114   0.000012   0.000020  -0.000039
    34  Cu   0.004309   0.024370  -0.340322   0.017942  -0.016180   0.028722
    35  Cl  -0.001382   0.000822   0.040326  -0.005182   0.014466   0.011509
    36  H    0.000173  -0.000054   0.010221  -0.000089   0.000284   0.001414
              13         14         15         16         17         18
     1  C    0.158628   0.007597  -0.003000  -0.004194  -0.004226  -0.002361
     2  C    0.020908  -0.000829   0.026013  -0.000546   0.004730  -0.016846
     3  C   -0.053999  -0.067173   0.011209   0.008303   0.012206   0.007021
     4  H    0.028448  -0.005168  -0.011252   0.003040   0.000156   0.001316
     5  H    0.007327  -0.000136   0.001366  -0.000891   0.000312  -0.000313
     6  C   -0.775449   0.590938  -0.078159  -0.091353   0.015669  -0.027641
     7  H   -0.044406   0.012968   0.007013   0.000913  -0.000965  -0.000794
     8  H    0.022732  -0.027314  -0.003066   0.001093   0.000028   0.000475
     9  N    0.157978  -0.085066   0.036547   0.006305   0.002739  -0.054667
    10  H   -0.011638   0.001366  -0.000889   0.000365   0.000534  -0.000840
    11  H   -0.002260   0.000131   0.000737  -0.000248   0.000227   0.000770
    12  H    0.018222  -0.010793  -0.004178   0.000800   0.000214   0.003301
    13  C    5.964012  -0.181789   0.265954   0.353833  -0.029885   0.008168
    14  H   -0.181789   0.511164   0.009730  -0.003754  -0.007289  -0.002035
    15  O    0.265954   0.009730   8.104663  -0.070552   0.005943  -0.034427
    16  O    0.353833  -0.003754  -0.070552   8.002716   0.223560   0.000750
    17  H   -0.029885  -0.007289   0.005943   0.223560   0.332501  -0.000401
    18  C    0.008168  -0.002035  -0.034427   0.000750  -0.000401   5.582736
    19  C    0.001430  -0.000451   0.001243   0.000314   0.000040   0.261446
    20  C    0.003971  -0.000441  -0.012989  -0.000252  -0.000192   0.110097
    21  H    0.000794  -0.000023   0.000691   0.000049   0.000021  -0.056524
    22  H   -0.000340   0.000006  -0.000295  -0.000011  -0.000009  -0.048062
    23  C   -0.004271  -0.001280   0.031549   0.003930   0.000548  -0.526529
    24  H   -0.000639  -0.000014  -0.000063   0.000037  -0.000027  -0.016186
    25  H    0.000249   0.000004  -0.000386  -0.000024  -0.000005   0.013812
    26  C   -0.005239   0.001871  -0.009098  -0.001338  -0.000186   0.181529
    27  N   -0.012889   0.000999  -0.027345  -0.005901  -0.001597   0.266276
    28  H    0.003406  -0.000034   0.001646   0.000141   0.000072   0.406024
    29  H   -0.003431   0.000036  -0.001805   0.000214  -0.000041   0.366909
    30  H    0.001581   0.000026   0.010217  -0.003060   0.000951  -0.039978
    31  O   -0.002701  -0.000688  -0.015399   0.000316  -0.000016   0.015904
    32  O    0.001018  -0.000007   0.000455   0.000011   0.000020  -0.011861
    33  H    0.000440  -0.000017   0.000252   0.000027   0.000008   0.003319
    34  Cu  -0.494035   0.028386   0.167874  -0.031678  -0.009568  -0.217493
    35  Cl  -0.020333  -0.006655   0.006373  -0.000304  -0.000040   0.035729
    36  H   -0.000625   0.000111   0.003660   0.000396   0.000090  -0.070246
              19         20         21         22         23         24
     1  C    0.000200  -0.002779   0.000041  -0.000003   0.035008   0.000170
     2  C   -0.004384  -0.002467   0.000079  -0.000067  -0.075465  -0.000426
     3  C    0.000811   0.003297   0.000072  -0.000048   0.010801   0.000102
     4  H   -0.001095   0.004411  -0.000045   0.000047  -0.014368  -0.000095
     5  H    0.000028  -0.000386   0.000006  -0.000003   0.001512   0.000011
     6  C   -0.003390  -0.014507  -0.000150  -0.000162  -0.009565  -0.000556
     7  H   -0.000103  -0.000318   0.000008  -0.000009   0.000526   0.000000
     8  H    0.000012   0.000168   0.000000   0.000000   0.000808   0.000005
     9  N   -0.007917  -0.023181   0.000480  -0.000414  -0.051684   0.000375
    10  H   -0.000345   0.000158   0.000000   0.000000  -0.002627  -0.000018
    11  H    0.001320  -0.000063  -0.000006   0.000011   0.011042  -0.000037
    12  H    0.000680   0.001294   0.000037  -0.000029   0.011717   0.000191
    13  C    0.001430   0.003971   0.000794  -0.000340  -0.004271  -0.000639
    14  H   -0.000451  -0.000441  -0.000023   0.000006  -0.001280  -0.000014
    15  O    0.001243  -0.012989   0.000691  -0.000295   0.031549  -0.000063
    16  O    0.000314  -0.000252   0.000049  -0.000011   0.003930   0.000037
    17  H    0.000040  -0.000192   0.000021  -0.000009   0.000548  -0.000027
    18  C    0.261446   0.110097  -0.056524  -0.048062  -0.526529  -0.016186
    19  C    5.347383   0.064104   0.395774   0.418513   0.350414  -0.037809
    20  C    0.064104   6.791632  -0.060896  -0.008784  -1.183051   0.391248
    21  H    0.395774  -0.060896   0.536147  -0.037119   0.016298  -0.012941
    22  H    0.418513  -0.008784  -0.037119   0.527208  -0.020139   0.010183
    23  C    0.350414  -1.183051   0.016298  -0.020139  11.002311   0.003677
    24  H   -0.037809   0.391248  -0.012941   0.010183   0.003677   0.534369
    25  H   -0.000695   0.402493   0.004855  -0.012817  -0.100822  -0.047056
    26  C   -0.151766   0.095909   0.000506   0.005331  -2.673367  -0.051106
    27  N   -0.212273   0.162738   0.022050   0.021343  -1.674392   0.002210
    28  H   -0.066305   0.028759   0.019558  -0.020275  -0.086851  -0.003973
    29  H   -0.006331   0.013724  -0.020695   0.012124   0.073821   0.006559
    30  H   -0.009502   0.005604   0.011160  -0.000599  -0.306756  -0.004241
    31  O   -0.001293   0.023948  -0.000507   0.000350  -0.076887   0.004433
    32  O    0.010329  -0.023637   0.000605  -0.000017   0.096067   0.001436
    33  H    0.008324  -0.015986  -0.000095   0.000451   0.002894  -0.005612
    34  Cu  -0.082277  -0.369060   0.006040  -0.016700   0.633349   0.012267
    35  Cl  -0.009150   0.053791  -0.000554   0.002821  -0.163463  -0.000260
    36  H    0.019705  -0.030365   0.003601  -0.000577   0.589072   0.013643
              25         26         27         28         29         30
     1  C   -0.000125  -0.035864  -0.009288   0.000307   0.000207   0.000624
     2  C   -0.000203   0.078461  -0.050662   0.000406  -0.001530  -0.000711
     3  C    0.000060  -0.010896  -0.005094  -0.000054  -0.000030  -0.002182
     4  H   -0.000095   0.009372   0.004775  -0.000182   0.000107   0.000699
     5  H   -0.000023  -0.001351  -0.002581   0.000061  -0.000011  -0.000030
     6  C    0.000130   0.038784   0.003011  -0.000788   0.001541  -0.001802
     7  H    0.000004  -0.000664  -0.001567   0.000049  -0.000037  -0.000013
     8  H    0.000004  -0.000837   0.000760  -0.000014   0.000021  -0.000148
     9  N   -0.000933   0.051619  -0.122941   0.002457  -0.001157  -0.003689
    10  H   -0.000001   0.003090  -0.000733  -0.000023  -0.000038   0.000222
    11  H    0.000057  -0.010084   0.005329  -0.000031   0.000035  -0.000107
    12  H   -0.000072  -0.012839  -0.003859   0.000585   0.000629  -0.000181
    13  C    0.000249  -0.005239  -0.012889   0.003406  -0.003431   0.001581
    14  H    0.000004   0.001871   0.000999  -0.000034   0.000036   0.000026
    15  O   -0.000386  -0.009098  -0.027345   0.001646  -0.001805   0.010217
    16  O   -0.000024  -0.001338  -0.005901   0.000141   0.000214  -0.003060
    17  H   -0.000005  -0.000186  -0.001597   0.000072  -0.000041   0.000951
    18  C    0.013812   0.181529   0.266276   0.406024   0.366909  -0.039978
    19  C   -0.000695  -0.151766  -0.212273  -0.066305  -0.006331  -0.009502
    20  C    0.402493   0.095909   0.162738   0.028759   0.013724   0.005604
    21  H    0.004855   0.000506   0.022050   0.019558  -0.020695   0.011160
    22  H   -0.012817   0.005331   0.021343  -0.020275   0.012124  -0.000599
    23  C   -0.100822  -2.673367  -1.674392  -0.086851   0.073821  -0.306756
    24  H   -0.047056  -0.051106   0.002210  -0.003973   0.006559  -0.004241
    25  H    0.543335   0.051982   0.032621   0.003912  -0.003918   0.002485
    26  C    0.051982   7.194403   0.794389   0.013099  -0.027045   0.112237
    27  N    0.032621   0.794389   8.554532   0.008416  -0.051763   0.466967
    28  H    0.003912   0.013099   0.008416   0.542777  -0.051024   0.017301
    29  H   -0.003918  -0.027045  -0.051763  -0.051024   0.538704  -0.018266
    30  H    0.002485   0.112237   0.466967   0.017301  -0.018266   0.361736
    31  O   -0.003293   0.313493   0.027614   0.000233   0.000760  -0.004379
    32  O    0.000662   0.137110  -0.012710   0.000026   0.000153  -0.002485
    33  H   -0.006297   0.001867   0.002944  -0.000400   0.000239   0.001366
    34  Cu  -0.019147  -0.346076  -0.782572  -0.003461  -0.001528  -0.008635
    35  Cl   0.001189   0.039641   0.131283   0.003644  -0.004438   0.008663
    36  H   -0.027488  -0.250393  -0.132592   0.002086   0.004855  -0.006892
              31         32         33         34         35         36
     1  C   -0.011660  -0.003868   0.000228   0.056091  -0.010859   0.002864
     2  C    0.007148   0.003281   0.000334  -0.437515  -0.015198   0.000486
     3  C    0.016141   0.001600  -0.000341  -0.010062   0.010970  -0.000245
     4  H   -0.006506  -0.002951   0.001102   0.020831   0.000156  -0.001058
     5  H    0.001318  -0.000176   0.000030  -0.013745  -0.000085   0.000533
     6  C   -0.013345  -0.000799  -0.000367   0.152664  -0.059856   0.002232
     7  H    0.000247   0.000077  -0.000069   0.004309  -0.001382   0.000173
     8  H   -0.000061   0.000018  -0.000007   0.024370   0.000822  -0.000054
     9  N   -0.011055   0.000604   0.001114  -0.340322   0.040326   0.010221
    10  H    0.000364   0.000061   0.000012   0.017942  -0.005182  -0.000089
    11  H   -0.004868  -0.000236   0.000020  -0.016180   0.014466   0.000284
    12  H    0.001428   0.000058  -0.000039   0.028722   0.011509   0.001414
    13  C   -0.002701   0.001018   0.000440  -0.494035  -0.020333  -0.000625
    14  H   -0.000688  -0.000007  -0.000017   0.028386  -0.006655   0.000111
    15  O   -0.015399   0.000455   0.000252   0.167874   0.006373   0.003660
    16  O    0.000316   0.000011   0.000027  -0.031678  -0.000304   0.000396
    17  H   -0.000016   0.000020   0.000008  -0.009568  -0.000040   0.000090
    18  C    0.015904  -0.011861   0.003319  -0.217493   0.035729  -0.070246
    19  C   -0.001293   0.010329   0.008324  -0.082277  -0.009150   0.019705
    20  C    0.023948  -0.023637  -0.015986  -0.369060   0.053791  -0.030365
    21  H   -0.000507   0.000605  -0.000095   0.006040  -0.000554   0.003601
    22  H    0.000350  -0.000017   0.000451  -0.016700   0.002821  -0.000577
    23  C   -0.076887   0.096067   0.002894   0.633349  -0.163463   0.589072
    24  H    0.004433   0.001436  -0.005612   0.012267  -0.000260   0.013643
    25  H   -0.003293   0.000662  -0.006297  -0.019147   0.001189  -0.027488
    26  C    0.313493   0.137110   0.001867  -0.346076   0.039641  -0.250393
    27  N    0.027614  -0.012710   0.002944  -0.782572   0.131283  -0.132592
    28  H    0.000233   0.000026  -0.000400  -0.003461   0.003644   0.002086
    29  H    0.000760   0.000153   0.000239  -0.001528  -0.004438   0.004855
    30  H   -0.004379  -0.002485   0.001366  -0.008635   0.008663  -0.006892
    31  O    8.214426  -0.071420   0.010502   0.056916  -0.026267   0.012660
    32  O   -0.071420   8.088928   0.203055  -0.012284  -0.000870  -0.000069
    33  H    0.010502   0.203055   0.358183  -0.004508   0.000445  -0.005390
    34  Cu   0.056916  -0.012284  -0.004508  31.031884  -0.035904   0.097776
    35  Cl  -0.026267  -0.000870   0.000445  -0.035904  17.560166  -0.016559
    36  H    0.012660  -0.000069  -0.005390   0.097776  -0.016559   0.536300
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.006204   0.004840   0.006612  -0.000076  -0.000141  -0.008131
     2  C    0.004840  -0.009930  -0.007814   0.000620  -0.000433   0.021624
     3  C    0.006612  -0.007814  -0.004087  -0.000591   0.000348   0.004243
     4  H   -0.000076   0.000620  -0.000591  -0.000156   0.000142  -0.000712
     5  H   -0.000141  -0.000433   0.000348   0.000142  -0.000485   0.000732
     6  C   -0.008131   0.021624   0.004243  -0.000712   0.000732  -0.101895
     7  H   -0.000438   0.000365   0.002447  -0.000064   0.000036  -0.006314
     8  H    0.000357  -0.000462  -0.000284  -0.000024   0.000078   0.001315
     9  N    0.000939  -0.015843  -0.002463   0.000931  -0.000484   0.027787
    10  H   -0.000644   0.003778  -0.002034   0.000008   0.000084  -0.002415
    11  H   -0.000174  -0.001355   0.001872  -0.000087  -0.000114   0.000740
    12  H    0.000430  -0.000887  -0.000515   0.000021  -0.000016   0.006345
    13  C   -0.001397  -0.007068  -0.002698   0.001040  -0.000784   0.080475
    14  H   -0.000719   0.001714  -0.000072  -0.000020   0.000005  -0.007826
    15  O   -0.002789  -0.000475   0.011818  -0.000195  -0.000072  -0.026065
    16  O   -0.000116  -0.000247   0.002612  -0.000023  -0.000006  -0.004899
    17  H   -0.000041   0.000204  -0.001329  -0.000003   0.000000   0.001492
    18  C    0.000251   0.000141   0.000130   0.000016   0.000007   0.003563
    19  C    0.000058   0.000015  -0.000116  -0.000017   0.000004   0.000283
    20  C    0.000293   0.000003   0.000206   0.000048  -0.000007   0.003164
    21  H   -0.000006  -0.000002   0.000015   0.000000   0.000000  -0.000044
    22  H    0.000003   0.000001  -0.000006   0.000000   0.000000   0.000023
    23  C    0.001642  -0.000155  -0.003173  -0.000149   0.000092  -0.004108
    24  H    0.000012  -0.000010  -0.000035   0.000003   0.000000   0.000124
    25  H    0.000004   0.000015   0.000006  -0.000001   0.000001  -0.000004
    26  C   -0.001780   0.000354   0.002227   0.000162  -0.000098   0.003184
    27  N    0.000497   0.000703  -0.000292   0.000059   0.000037   0.011718
    28  H   -0.000019  -0.000079   0.000092   0.000010  -0.000005   0.000264
    29  H    0.000042   0.000029  -0.000124  -0.000005   0.000003  -0.000026
    30  H   -0.000129   0.000025   0.000502  -0.000017  -0.000004  -0.000869
    31  O    0.000155   0.000501   0.000190  -0.000030   0.000028  -0.001184
    32  O    0.000028  -0.000013  -0.000004   0.000005   0.000001  -0.000059
    33  H   -0.000012   0.000000  -0.000010   0.000003  -0.000002   0.000062
    34  Cu   0.007848   0.007702  -0.011804  -0.001130   0.000926  -0.006517
    35  Cl   0.000132  -0.002425   0.002233   0.000096  -0.000047   0.000088
    36  H   -0.000051  -0.000177  -0.000015  -0.000005  -0.000011  -0.000717
               7          8          9         10         11         12
     1  C   -0.000438   0.000357   0.000939  -0.000644  -0.000174   0.000430
     2  C    0.000365  -0.000462  -0.015843   0.003778  -0.001355  -0.000887
     3  C    0.002447  -0.000284  -0.002463  -0.002034   0.001872  -0.000515
     4  H   -0.000064  -0.000024   0.000931   0.000008  -0.000087   0.000021
     5  H    0.000036   0.000078  -0.000484   0.000084  -0.000114  -0.000016
     6  C   -0.006314   0.001315   0.027787  -0.002415   0.000740   0.006345
     7  H   -0.000046   0.000210   0.000925  -0.000290   0.000138   0.000187
     8  H    0.000210  -0.000291  -0.000151   0.000137   0.000011  -0.000147
     9  N    0.000925  -0.000151   0.149528  -0.000814  -0.002057  -0.003657
    10  H   -0.000290   0.000137  -0.000814   0.002772  -0.000526   0.000632
    11  H    0.000138   0.000011  -0.002057  -0.000526   0.002287  -0.000157
    12  H    0.000187  -0.000147  -0.003657   0.000632  -0.000157  -0.004034
    13  C    0.003013  -0.000480  -0.020227   0.002657  -0.001747  -0.002988
    14  H   -0.000555   0.000222   0.000614  -0.000573   0.000136   0.000737
    15  O   -0.000257   0.000303  -0.022613  -0.000302   0.000194   0.001216
    16  O    0.000042   0.000087   0.000069  -0.000011   0.000022   0.000059
    17  H   -0.000071  -0.000017   0.000105  -0.000003  -0.000016   0.000032
    18  C    0.000076  -0.000014  -0.001866   0.000129  -0.000086  -0.000473
    19  C    0.000011  -0.000003   0.000371   0.000001  -0.000006  -0.000002
    20  C    0.000092  -0.000007  -0.002782   0.000119  -0.000172  -0.000364
    21  H   -0.000001   0.000000  -0.000049   0.000000   0.000000   0.000004
    22  H    0.000001   0.000000   0.000037   0.000000  -0.000003  -0.000002
    23  C   -0.000106  -0.000062   0.009333  -0.000051   0.000432   0.000261
    24  H    0.000003  -0.000001   0.000055   0.000001  -0.000001  -0.000006
    25  H    0.000000   0.000000  -0.000017   0.000001   0.000002  -0.000002
    26  C    0.000130   0.000018  -0.003597   0.000162  -0.000751  -0.000073
    27  N    0.000328  -0.000096   0.004025   0.000429  -0.000909  -0.001011
    28  H    0.000002   0.000002  -0.000858   0.000019  -0.000019  -0.000050
    29  H    0.000002  -0.000004   0.000443  -0.000002   0.000010  -0.000010
    30  H   -0.000010   0.000013  -0.001067  -0.000012  -0.000001   0.000050
    31  O   -0.000041  -0.000014  -0.001855   0.000049   0.000112  -0.000059
    32  O   -0.000003   0.000000  -0.000034   0.000001   0.000015  -0.000002
    33  H    0.000003  -0.000001  -0.000011   0.000003  -0.000016  -0.000003
    34  Cu   0.000276  -0.000794  -0.018120  -0.001047   0.003462   0.000816
    35  Cl   0.000066   0.000032  -0.015050   0.000141   0.001025   0.000119
    36  H   -0.000018   0.000004   0.000051  -0.000050   0.000066   0.000091
              13         14         15         16         17         18
     1  C   -0.001397  -0.000719  -0.002789  -0.000116  -0.000041   0.000251
     2  C   -0.007068   0.001714  -0.000475  -0.000247   0.000204   0.000141
     3  C   -0.002698  -0.000072   0.011818   0.002612  -0.001329   0.000130
     4  H    0.001040  -0.000020  -0.000195  -0.000023  -0.000003   0.000016
     5  H   -0.000784   0.000005  -0.000072  -0.000006   0.000000   0.000007
     6  C    0.080475  -0.007826  -0.026065  -0.004899   0.001492   0.003563
     7  H    0.003013  -0.000555  -0.000257   0.000042  -0.000071   0.000076
     8  H   -0.000480   0.000222   0.000303   0.000087  -0.000017  -0.000014
     9  N   -0.020227   0.000614  -0.022613   0.000069   0.000105  -0.001866
    10  H    0.002657  -0.000573  -0.000302  -0.000011  -0.000003   0.000129
    11  H   -0.001747   0.000136   0.000194   0.000022  -0.000016  -0.000086
    12  H   -0.002988   0.000737   0.001216   0.000059   0.000032  -0.000473
    13  C   -0.063230   0.006723   0.000077  -0.000490   0.000688  -0.003035
    14  H    0.006723  -0.000050  -0.001431  -0.000420   0.000115   0.000228
    15  O    0.000077  -0.001431   0.089196   0.001626  -0.000543   0.003472
    16  O   -0.000490  -0.000420   0.001626   0.002522  -0.001275   0.000115
    17  H    0.000688   0.000115  -0.000543  -0.001275   0.001684  -0.000011
    18  C   -0.003035   0.000228   0.003472   0.000115  -0.000011  -0.008131
    19  C    0.000086   0.000030  -0.000317  -0.000012   0.000002   0.002855
    20  C   -0.002469   0.000141   0.004310   0.000075  -0.000010  -0.008524
    21  H    0.000006  -0.000002   0.000046   0.000000  -0.000002  -0.000477
    22  H   -0.000009   0.000002  -0.000038   0.000000   0.000000  -0.000058
    23  C    0.009543  -0.000139  -0.006541  -0.000253   0.000077   0.016032
    24  H   -0.000040   0.000002  -0.000084  -0.000002   0.000002   0.000211
    25  H   -0.000012   0.000000   0.000045   0.000001   0.000000  -0.000737
    26  C   -0.006422   0.000131  -0.001262   0.000060  -0.000020  -0.004982
    27  N   -0.008321   0.000678  -0.008020   0.000160   0.000049  -0.017698
    28  H   -0.000262   0.000008   0.000580   0.000013  -0.000002  -0.001473
    29  H    0.000337   0.000008  -0.000234  -0.000019   0.000009   0.000236
    30  H   -0.000229  -0.000030   0.001548   0.000105  -0.000045  -0.000067
    31  O    0.001382   0.000007   0.002428   0.000013   0.000003  -0.000458
    32  O    0.000107  -0.000001   0.000091   0.000000   0.000000  -0.000190
    33  H   -0.000024   0.000001  -0.000032  -0.000001   0.000000   0.000048
    34  Cu   0.021985   0.000917  -0.021439  -0.000459   0.000428   0.014305
    35  Cl  -0.003466   0.000068   0.005180   0.000100   0.000000  -0.000184
    36  H    0.000633  -0.000034  -0.000131  -0.000009  -0.000001   0.001710
              19         20         21         22         23         24
     1  C    0.000058   0.000293  -0.000006   0.000003   0.001642   0.000012
     2  C    0.000015   0.000003  -0.000002   0.000001  -0.000155  -0.000010
     3  C   -0.000116   0.000206   0.000015  -0.000006  -0.003173  -0.000035
     4  H   -0.000017   0.000048   0.000000   0.000000  -0.000149   0.000003
     5  H    0.000004  -0.000007   0.000000   0.000000   0.000092   0.000000
     6  C    0.000283   0.003164  -0.000044   0.000023  -0.004108   0.000124
     7  H    0.000011   0.000092  -0.000001   0.000001  -0.000106   0.000003
     8  H   -0.000003  -0.000007   0.000000   0.000000  -0.000062  -0.000001
     9  N    0.000371  -0.002782  -0.000049   0.000037   0.009333   0.000055
    10  H    0.000001   0.000119   0.000000   0.000000  -0.000051   0.000001
    11  H   -0.000006  -0.000172   0.000000  -0.000003   0.000432  -0.000001
    12  H   -0.000002  -0.000364   0.000004  -0.000002   0.000261  -0.000006
    13  C    0.000086  -0.002469   0.000006  -0.000009   0.009543  -0.000040
    14  H    0.000030   0.000141  -0.000002   0.000002  -0.000139   0.000002
    15  O   -0.000317   0.004310   0.000046  -0.000038  -0.006541  -0.000084
    16  O   -0.000012   0.000075   0.000000   0.000000  -0.000253  -0.000002
    17  H    0.000002  -0.000010  -0.000002   0.000000   0.000077   0.000002
    18  C    0.002855  -0.008524  -0.000477  -0.000058   0.016032   0.000211
    19  C    0.004993  -0.001668  -0.000585  -0.000392   0.000963   0.000229
    20  C   -0.001668  -0.034847   0.001999  -0.000441   0.044267  -0.002348
    21  H   -0.000585   0.001999   0.000218   0.000108  -0.002683  -0.000122
    22  H   -0.000392  -0.000441   0.000108   0.000216   0.000539  -0.000045
    23  C    0.000963   0.044267  -0.002683   0.000539  -0.086212   0.003276
    24  H    0.000229  -0.002348  -0.000122  -0.000045   0.003276  -0.000015
    25  H    0.000115  -0.000441   0.000185  -0.000017   0.000155  -0.000219
    26  C    0.002519  -0.010620   0.000229  -0.000178   0.049356  -0.000158
    27  N   -0.004964  -0.024610   0.001400  -0.000184   0.044528  -0.001366
    28  H   -0.000134  -0.000459   0.000215   0.000077   0.000454  -0.000108
    29  H    0.000100  -0.000344  -0.000085  -0.000012  -0.000323   0.000053
    30  H   -0.000335   0.001691   0.000155   0.000013  -0.001442  -0.000128
    31  O    0.000164  -0.000068   0.000009   0.000019  -0.000334   0.000000
    32  O    0.000087  -0.000244   0.000022  -0.000005   0.000392  -0.000095
    33  H    0.000028  -0.000457  -0.000018  -0.000008   0.000995   0.000017
    34  Cu  -0.000838   0.030607  -0.000418   0.000556  -0.076067   0.000549
    35  Cl   0.000175   0.000034   0.000087  -0.000123   0.001693  -0.000106
    36  H   -0.001271   0.007684   0.000029   0.000062  -0.015283  -0.000049
              25         26         27         28         29         30
     1  C    0.000004  -0.001780   0.000497  -0.000019   0.000042  -0.000129
     2  C    0.000015   0.000354   0.000703  -0.000079   0.000029   0.000025
     3  C    0.000006   0.002227  -0.000292   0.000092  -0.000124   0.000502
     4  H   -0.000001   0.000162   0.000059   0.000010  -0.000005  -0.000017
     5  H    0.000001  -0.000098   0.000037  -0.000005   0.000003  -0.000004
     6  C   -0.000004   0.003184   0.011718   0.000264  -0.000026  -0.000869
     7  H    0.000000   0.000130   0.000328   0.000002   0.000002  -0.000010
     8  H    0.000000   0.000018  -0.000096   0.000002  -0.000004   0.000013
     9  N   -0.000017  -0.003597   0.004025  -0.000858   0.000443  -0.001067
    10  H    0.000001   0.000162   0.000429   0.000019  -0.000002  -0.000012
    11  H    0.000002  -0.000751  -0.000909  -0.000019   0.000010  -0.000001
    12  H   -0.000002  -0.000073  -0.001011  -0.000050  -0.000010   0.000050
    13  C   -0.000012  -0.006422  -0.008321  -0.000262   0.000337  -0.000229
    14  H    0.000000   0.000131   0.000678   0.000008   0.000008  -0.000030
    15  O    0.000045  -0.001262  -0.008020   0.000580  -0.000234   0.001548
    16  O    0.000001   0.000060   0.000160   0.000013  -0.000019   0.000105
    17  H    0.000000  -0.000020   0.000049  -0.000002   0.000009  -0.000045
    18  C   -0.000737  -0.004982  -0.017698  -0.001473   0.000236  -0.000067
    19  C    0.000115   0.002519  -0.004964  -0.000134   0.000100  -0.000335
    20  C   -0.000441  -0.010620  -0.024610  -0.000459  -0.000344   0.001691
    21  H    0.000185   0.000229   0.001400   0.000215  -0.000085   0.000155
    22  H   -0.000017  -0.000178  -0.000184   0.000077  -0.000012   0.000013
    23  C    0.000155   0.049356   0.044528   0.000454  -0.000323  -0.001442
    24  H   -0.000219  -0.000158  -0.001366  -0.000108   0.000053  -0.000128
    25  H    0.000724  -0.000844   0.000250   0.000044  -0.000020   0.000064
    26  C   -0.000844  -0.042110  -0.026122  -0.000636   0.000631  -0.001135
    27  N    0.000250  -0.026122   0.102163  -0.001708   0.000515  -0.003562
    28  H    0.000044  -0.000636  -0.001708   0.002144  -0.000181   0.000286
    29  H   -0.000020   0.000631   0.000515  -0.000181   0.000020  -0.000041
    30  H    0.000064  -0.001135  -0.003562   0.000286  -0.000041  -0.001846
    31  O   -0.000051   0.002154  -0.001511   0.000063  -0.000049   0.000305
    32  O    0.000007   0.000125   0.000189   0.000012  -0.000006   0.000079
    33  H   -0.000011  -0.000254  -0.000330  -0.000015   0.000006  -0.000021
    34  Cu   0.000727   0.041349   0.031348   0.002260  -0.000624   0.001665
    35  Cl  -0.000071  -0.004678  -0.017761   0.000654  -0.000186   0.000698
    36  H    0.000679   0.005575   0.005591   0.000681  -0.000157   0.000370
              31         32         33         34         35         36
     1  C    0.000155   0.000028  -0.000012   0.007848   0.000132  -0.000051
     2  C    0.000501  -0.000013   0.000000   0.007702  -0.002425  -0.000177
     3  C    0.000190  -0.000004  -0.000010  -0.011804   0.002233  -0.000015
     4  H   -0.000030   0.000005   0.000003  -0.001130   0.000096  -0.000005
     5  H    0.000028   0.000001  -0.000002   0.000926  -0.000047  -0.000011
     6  C   -0.001184  -0.000059   0.000062  -0.006517   0.000088  -0.000717
     7  H   -0.000041  -0.000003   0.000003   0.000276   0.000066  -0.000018
     8  H   -0.000014   0.000000  -0.000001  -0.000794   0.000032   0.000004
     9  N   -0.001855  -0.000034  -0.000011  -0.018120  -0.015050   0.000051
    10  H    0.000049   0.000001   0.000003  -0.001047   0.000141  -0.000050
    11  H    0.000112   0.000015  -0.000016   0.003462   0.001025   0.000066
    12  H   -0.000059  -0.000002  -0.000003   0.000816   0.000119   0.000091
    13  C    0.001382   0.000107  -0.000024   0.021985  -0.003466   0.000633
    14  H    0.000007  -0.000001   0.000001   0.000917   0.000068  -0.000034
    15  O    0.002428   0.000091  -0.000032  -0.021439   0.005180  -0.000131
    16  O    0.000013   0.000000  -0.000001  -0.000459   0.000100  -0.000009
    17  H    0.000003   0.000000   0.000000   0.000428   0.000000  -0.000001
    18  C   -0.000458  -0.000190   0.000048   0.014305  -0.000184   0.001710
    19  C    0.000164   0.000087   0.000028  -0.000838   0.000175  -0.001271
    20  C   -0.000068  -0.000244  -0.000457   0.030607   0.000034   0.007684
    21  H    0.000009   0.000022  -0.000018  -0.000418   0.000087   0.000029
    22  H    0.000019  -0.000005  -0.000008   0.000556  -0.000123   0.000062
    23  C   -0.000334   0.000392   0.000995  -0.076067   0.001693  -0.015283
    24  H    0.000000  -0.000095   0.000017   0.000549  -0.000106  -0.000049
    25  H   -0.000051   0.000007  -0.000011   0.000727  -0.000071   0.000679
    26  C    0.002154   0.000125  -0.000254   0.041349  -0.004678   0.005575
    27  N   -0.001511   0.000189  -0.000330   0.031348  -0.017761   0.005591
    28  H    0.000063   0.000012  -0.000015   0.002260   0.000654   0.000681
    29  H   -0.000049  -0.000006   0.000006  -0.000624  -0.000186  -0.000157
    30  H    0.000305   0.000079  -0.000021   0.001665   0.000698   0.000370
    31  O   -0.001633  -0.000098   0.000147  -0.003167   0.000999   0.000190
    32  O   -0.000098  -0.000472   0.000036  -0.000215   0.000020   0.000287
    33  H    0.000147   0.000036  -0.000029  -0.000024  -0.000022  -0.000134
    34  Cu  -0.003167  -0.000215  -0.000024   0.711462   0.004592  -0.005460
    35  Cl   0.000999   0.000020  -0.000022   0.004592   0.106848   0.001040
    36  H    0.000190   0.000287  -0.000134  -0.005460   0.001040  -0.000122
 Mulliken charges and spin densities:
               1          2
     1  C   -0.291225   0.001273
     2  C   -0.001140  -0.004742
     3  C   -0.360281  -0.001915
     4  H    0.173006  -0.000142
     5  H    0.197121  -0.000184
     6  C    0.000509  -0.004557
     7  H    0.188298   0.000138
     8  H    0.186607  -0.000065
     9  N   -0.365297   0.081598
    10  H    0.180972   0.002346
    11  H    0.175196   0.002327
    12  H    0.428070  -0.003461
    13  C    0.624829   0.003359
    14  H    0.235624   0.000617
    15  O   -0.420233   0.029290
    16  O   -0.393005  -0.000558
    17  H    0.453877   0.001502
    18  C   -0.138376  -0.004939
    19  C   -0.286984   0.002429
    20  C   -0.407991   0.003852
    21  H    0.170683   0.000237
    22  H    0.168092   0.000134
    23  C    0.096172  -0.013051
    24  H    0.200145  -0.000401
    25  H    0.165547   0.000577
    26  C    0.463455   0.002642
    27  N   -0.397498   0.086204
    28  H    0.178452   0.001870
    29  H    0.172452  -0.000011
    30  H    0.411816  -0.003420
    31  O   -0.457856  -0.001636
    32  O   -0.402185   0.000062
    33  H    0.441971  -0.000082
    34  Cu  -0.086671   0.735657
    35  Cl  -0.544631   0.082001
    36  H    0.240479   0.001049
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.078903   0.000947
     2  C    0.355028  -0.000069
     3  C    0.014624  -0.001842
     6  C    0.236133  -0.003940
     9  N    0.062774   0.078136
    13  C    0.624829   0.003359
    15  O   -0.420233   0.029290
    16  O    0.060872   0.000944
    18  C    0.212527  -0.003080
    19  C    0.051791   0.002800
    20  C   -0.042299   0.004028
    23  C    0.336652  -0.012002
    26  C    0.463455   0.002642
    27  N    0.014318   0.082784
    31  O   -0.457856  -0.001636
    32  O    0.039786  -0.000020
    34  Cu  -0.086671   0.735657
    35  Cl  -0.544631   0.082001
 APT charges:
               1
     1  C    0.060712
     2  C    0.360203
     3  C    0.111272
     4  H   -0.000147
     5  H    0.010904
     6  C    0.142392
     7  H    0.003931
     8  H   -0.011846
     9  N   -0.735905
    10  H   -0.041632
    11  H    0.026995
    12  H    0.235436
    13  C    1.664066
    14  H    0.014201
    15  O   -1.215090
    16  O   -1.000393
    17  H    0.458049
    18  C    0.366356
    19  C    0.078776
    20  C    0.051071
    21  H   -0.023972
    22  H   -0.022146
    23  C    0.168554
    24  H   -0.023682
    25  H   -0.008971
    26  C    1.608913
    27  N   -0.725394
    28  H    0.007009
    29  H   -0.003189
    30  H    0.209955
    31  O   -1.162667
    32  O   -0.988388
    33  H    0.445619
    34  Cu   1.769607
    35  Cl  -0.890797
    36  H    0.060198
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.071469
     2  C    0.345565
     3  C    0.103356
     6  C    0.156593
     9  N   -0.500469
    13  C    1.664066
    15  O   -1.215090
    16  O   -0.542344
    18  C    0.370176
    19  C    0.032657
    20  C    0.018419
    23  C    0.228752
    26  C    1.608913
    27  N   -0.515439
    31  O   -1.162667
    32  O   -0.542769
    34  Cu   1.769607
    35  Cl  -0.890797
 Electronic spatial extent (au):  <R**2>=           5378.4511
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.1448    Y=              6.5430    Z=              1.7697  Tot=              7.9450
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -32.2182   YY=           -117.0846   ZZ=           -122.8178
   XY=             -2.8824   XZ=             12.1237   YZ=             -9.3152
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             58.4886   YY=            -26.3777   ZZ=            -32.1109
   XY=             -2.8824   XZ=             12.1237   YZ=             -9.3152
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -60.0081  YYY=             29.5892  ZZZ=              0.4969  XYY=            -30.4843
  XXY=             43.6370  XXZ=             33.2098  XZZ=             -3.0752  YZZ=             29.2063
  YYZ=              8.1894  XYZ=            -14.3566
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3171.0507 YYYY=          -1370.7895 ZZZZ=          -1224.8485 XXXY=           -262.2927
 XXXZ=            146.2019 YYYX=            -47.8474 YYYZ=            -50.0050 ZZZX=             77.3495
 ZZZY=            -32.7047 XXYY=           -727.5820 XXZZ=           -770.3998 YYZZ=           -454.2896
 XXYZ=            -40.1495 YYXZ=             15.9599 ZZXY=             -3.9928
 N-N= 2.180015674332D+03 E-N=-1.122303043851D+04  KE= 2.892813208312D+03
  Exact polarizability: 229.130  -2.012 196.350  -3.378   2.821 187.950
 Approx polarizability: 195.202  -4.608 174.796  -0.805   3.089 170.137
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00005       0.05108       0.01823       0.01704
     2  C(13)             -0.00222      -2.50112      -0.89246      -0.83428
     3  C(13)             -0.00020      -0.22445      -0.08009      -0.07487
     4  H(1)              -0.00004      -0.16956      -0.06050      -0.05656
     5  H(1)              -0.00007      -0.31736      -0.11324      -0.10586
     6  C(13)             -0.00209      -2.34483      -0.83669      -0.78215
     7  H(1)               0.00013       0.58646       0.20926       0.19562
     8  H(1)              -0.00003      -0.11715      -0.04180      -0.03908
     9  N(14)              0.07300      23.58720       8.41650       7.86784
    10  H(1)               0.00117       5.22135       1.86311       1.74165
    11  H(1)               0.00056       2.48711       0.88746       0.82961
    12  H(1)              -0.00157      -6.99988      -2.49773      -2.33491
    13  C(13)             -0.00250      -2.80624      -1.00134      -0.93606
    14  H(1)               0.00052       2.30473       0.82239       0.76878
    15  O(17)              0.06541     -39.65330     -14.14928     -13.22692
    16  O(17)              0.00530      -3.21288      -1.14643      -1.07170
    17  H(1)               0.00050       2.22913       0.79541       0.74356
    18  C(13)             -0.00103      -1.15589      -0.41245      -0.38556
    19  C(13)              0.00293       3.28978       1.17388       1.09735
    20  C(13)              0.00198       2.22290       0.79319       0.74148
    21  H(1)              -0.00004      -0.19713      -0.07034      -0.06575
    22  H(1)               0.00014       0.61331       0.21885       0.20458
    23  C(13)             -0.00244      -2.74263      -0.97864      -0.91484
    24  H(1)              -0.00003      -0.13198      -0.04709      -0.04402
    25  H(1)               0.00016       0.69665       0.24858       0.23238
    26  C(13)             -0.00008      -0.09076      -0.03238      -0.03027
    27  N(14)              0.07829      25.29524       9.02597       8.43759
    28  H(1)               0.00051       2.28206       0.81430       0.76121
    29  H(1)               0.00003       0.11863       0.04233       0.03957
    30  H(1)              -0.00133      -5.95761      -2.12582      -1.98724
    31  O(17)             -0.00103       0.62377       0.22258       0.20807
    32  O(17)             -0.00015       0.08906       0.03178       0.02971
    33  H(1)               0.00000      -0.00915      -0.00326      -0.00305
    34  Cu(63)            -0.00897     -10.64209      -3.79736      -3.54982
    35  Cl(35)             0.05171      22.67351       8.09047       7.56307
    36  H(1)               0.00036       1.60497       0.57269       0.53536
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001979     -0.001437     -0.000542
     2   Atom        0.003817      0.001510     -0.005327
     3   Atom        0.003585     -0.002794     -0.000791
     4   Atom       -0.000172     -0.001920      0.002091
     5   Atom        0.000844     -0.000462     -0.000382
     6   Atom        0.007253     -0.000515     -0.006738
     7   Atom        0.001669     -0.001658     -0.000011
     8   Atom        0.002470     -0.001406     -0.001064
     9   Atom        0.140294     -0.072870     -0.067424
    10   Atom        0.002340      0.000369     -0.002709
    11   Atom       -0.001061      0.006201     -0.005140
    12   Atom        0.006127     -0.013636      0.007509
    13   Atom        0.010567      0.002519     -0.013086
    14   Atom        0.004587     -0.001769     -0.002818
    15   Atom       -0.057532      0.109168     -0.051636
    16   Atom        0.004122      0.001890     -0.006012
    17   Atom        0.001013      0.000308     -0.001321
    18   Atom        0.005908     -0.002727     -0.003181
    19   Atom        0.006706     -0.003223     -0.003482
    20   Atom        0.004907     -0.002841     -0.002066
    21   Atom        0.001666     -0.000209     -0.001458
    22   Atom        0.002305     -0.001238     -0.001068
    23   Atom        0.007795     -0.004839     -0.002956
    24   Atom        0.001706     -0.001366     -0.000340
    25   Atom        0.002052     -0.001084     -0.000968
    26   Atom        0.000413     -0.003575      0.003162
    27   Atom        0.098712     -0.039896     -0.058817
    28   Atom        0.003900     -0.003987      0.000087
    29   Atom        0.000726      0.001090     -0.001816
    30   Atom        0.001841      0.003836     -0.005677
    31   Atom       -0.006096     -0.005086      0.011182
    32   Atom        0.000162     -0.001118      0.000956
    33   Atom        0.000517     -0.000940      0.000422
    34   Atom        2.561567      0.036483     -2.598050
    35   Atom       -0.184252      0.154842      0.029410
    36   Atom        0.007062     -0.002111     -0.004951
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.002622     -0.003530     -0.001964
     2   Atom        0.007450     -0.001022     -0.000394
     3   Atom        0.000099     -0.003086      0.000121
     4   Atom        0.002369     -0.004209     -0.003063
     5   Atom        0.001523     -0.001535     -0.001041
     6   Atom       -0.004885     -0.002210      0.003290
     7   Atom       -0.000422     -0.002430      0.000412
     8   Atom        0.000219     -0.001229     -0.000022
     9   Atom        0.041577      0.054117      0.009861
    10   Atom        0.003625      0.000483      0.000235
    11   Atom        0.006378     -0.000954     -0.001383
    12   Atom        0.003863      0.012679      0.003073
    13   Atom       -0.003109     -0.000623      0.007484
    14   Atom       -0.002737      0.001324     -0.000046
    15   Atom       -0.088297     -0.034134      0.071060
    16   Atom       -0.005638     -0.002196      0.003908
    17   Atom       -0.001957     -0.000681      0.000728
    18   Atom        0.005848     -0.005231     -0.002457
    19   Atom        0.002284      0.000766     -0.000121
    20   Atom        0.001005      0.002706      0.000288
    21   Atom        0.001712      0.000048      0.000083
    22   Atom        0.000500     -0.000745      0.000101
    23   Atom       -0.001247      0.005607     -0.001035
    24   Atom        0.000997      0.002032      0.000691
    25   Atom       -0.000282      0.001042     -0.000111
    26   Atom       -0.002011      0.006258     -0.003307
    27   Atom        0.086942      0.064512      0.031657
    28   Atom        0.002024     -0.005734     -0.000925
    29   Atom        0.004437     -0.002420     -0.002946
    30   Atom        0.009600      0.005397      0.013843
    31   Atom       -0.003030      0.006995     -0.008642
    32   Atom       -0.000829      0.002293     -0.001357
    33   Atom       -0.000645      0.001683     -0.000649
    34   Atom        0.664340     -0.140258      2.321899
    35   Atom       -0.162222     -0.134231      0.333632
    36   Atom       -0.004864      0.002110     -0.000644
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0031    -0.412    -0.147    -0.137  0.3748  0.4023  0.8352
     1 C(13)  Bbb    -0.0029    -0.383    -0.137    -0.128 -0.5527  0.8203 -0.1471
              Bcc     0.0059     0.795     0.284     0.265  0.7443  0.4065 -0.5299
 
              Baa    -0.0056    -0.749    -0.267    -0.250  0.3421 -0.3099  0.8871
     2 C(13)  Bbb    -0.0047    -0.629    -0.224    -0.210 -0.5545  0.6956  0.4568
              Bcc     0.0103     1.378     0.492     0.460  0.7587  0.6481 -0.0661
 
              Baa    -0.0028    -0.382    -0.136    -0.127 -0.1485  0.9487 -0.2791
     3 C(13)  Bbb    -0.0023    -0.313    -0.112    -0.105  0.4343  0.3162  0.8434
              Bcc     0.0052     0.695     0.248     0.232  0.8884  0.0040 -0.4590
 
              Baa    -0.0036    -1.922    -0.686    -0.641 -0.3008  0.9147  0.2698
     4 H(1)   Bbb    -0.0034    -1.813    -0.647    -0.605  0.7730  0.0681  0.6308
              Bcc     0.0070     3.735     1.333     1.246 -0.5586 -0.3982  0.7276
 
              Baa    -0.0015    -0.788    -0.281    -0.263 -0.3234  0.8694  0.3736
     5 H(1)   Bbb    -0.0014    -0.758    -0.270    -0.253  0.6079 -0.1117  0.7861
              Bcc     0.0029     1.546     0.552     0.516  0.7252  0.4814 -0.4923
 
              Baa    -0.0082    -1.094    -0.391    -0.365  0.0080 -0.3912  0.9203
     6 C(13)  Bbb    -0.0022    -0.289    -0.103    -0.096  0.4951  0.8011  0.3362
              Bcc     0.0103     1.383     0.494     0.461  0.8688 -0.4530 -0.2001
 
              Baa    -0.0018    -0.973    -0.347    -0.325 -0.3703  0.6658 -0.6477
     7 H(1)   Bbb    -0.0016    -0.876    -0.313    -0.292  0.4581  0.7375  0.4963
              Bcc     0.0035     1.849     0.660     0.617  0.8081 -0.1130 -0.5781
 
              Baa    -0.0015    -0.790    -0.282    -0.264  0.2726 -0.5718  0.7738
     8 H(1)   Bbb    -0.0014    -0.739    -0.264    -0.247  0.1316  0.8188  0.5588
              Bcc     0.0029     1.529     0.546     0.510  0.9531  0.0505 -0.2984
 
              Baa    -0.0810    -3.123    -1.114    -1.042 -0.2918  0.6886  0.6639
     9 N(14)  Bbb    -0.0804    -3.099    -1.106    -1.034 -0.0418 -0.7026  0.7103
              Bcc     0.1613     6.223     2.220     2.076  0.9556  0.1795  0.2338
 
              Baa    -0.0028    -1.481    -0.528    -0.494 -0.2178  0.1795  0.9593
    10 H(1)   Bbb    -0.0024    -1.265    -0.452    -0.422 -0.5686  0.7756 -0.2742
              Bcc     0.0051     2.746     0.980     0.916  0.7933  0.6052  0.0669
 
              Baa    -0.0054    -2.856    -1.019    -0.953  0.2396 -0.0161  0.9707
    11 H(1)   Bbb    -0.0047    -2.529    -0.903    -0.844  0.8320 -0.5119 -0.2139
              Bcc     0.0101     5.385     1.922     1.796  0.5004  0.8589 -0.1093
 
              Baa    -0.0144    -7.681    -2.741    -2.562 -0.1560  0.9866 -0.0481
    12 H(1)   Bbb    -0.0058    -3.108    -1.109    -1.037  0.7133  0.0788 -0.6964
              Bcc     0.0202    10.789     3.850     3.599  0.6833  0.1429  0.7160
 
              Baa    -0.0161    -2.162    -0.771    -0.721 -0.0222 -0.3759  0.9264
    13 C(13)  Bbb     0.0040     0.542     0.194     0.181  0.4301  0.8329  0.3483
              Bcc     0.0121     1.619     0.578     0.540  0.9025 -0.4062 -0.1432
 
              Baa    -0.0033    -1.772    -0.632    -0.591 -0.3161 -0.5343  0.7839
    14 H(1)   Bbb    -0.0025    -1.316    -0.470    -0.439  0.1874  0.7749  0.6037
              Bcc     0.0058     3.088     1.102     1.030  0.9300 -0.3377  0.1448
 
              Baa    -0.0961     6.957     2.482     2.321  0.9255  0.3405  0.1661
    15 O(17)  Bbb    -0.0785     5.681     2.027     1.895 -0.0318 -0.3670  0.9297
              Bcc     0.1747   -12.638    -4.510    -4.216 -0.3775  0.8657  0.3288
 
              Baa    -0.0076     0.551     0.197     0.184 -0.0133 -0.3868  0.9221
    16 O(17)  Bbb    -0.0022     0.163     0.058     0.054  0.6884  0.6652  0.2890
              Bcc     0.0099    -0.714    -0.255    -0.238  0.7252 -0.6386 -0.2575
 
              Baa    -0.0016    -0.856    -0.306    -0.286 -0.0943 -0.4372  0.8944
    17 H(1)   Bbb    -0.0013    -0.682    -0.243    -0.227  0.6632  0.6425  0.3839
              Bcc     0.0029     1.538     0.549     0.513  0.7425 -0.6294 -0.2294
 
              Baa    -0.0058    -0.774    -0.276    -0.258 -0.5543  0.6890 -0.4669
    18 C(13)  Bbb    -0.0054    -0.727    -0.259    -0.242  0.0635  0.5943  0.8017
              Bcc     0.0112     1.501     0.535     0.501  0.8299  0.4148 -0.3732
 
              Baa    -0.0039    -0.527    -0.188    -0.176 -0.2108  0.7866  0.5803
    19 C(13)  Bbb    -0.0033    -0.447    -0.159    -0.149  0.0700 -0.5800  0.8116
              Bcc     0.0073     0.973     0.347     0.325  0.9750  0.2117  0.0672
 
              Baa    -0.0030    -0.407    -0.145    -0.136 -0.3246  0.6032  0.7286
    20 C(13)  Bbb    -0.0029    -0.392    -0.140    -0.131  0.1078  0.7889 -0.6050
              Bcc     0.0060     0.800     0.285     0.267  0.9397  0.1178  0.3211
 
              Baa    -0.0015    -0.784    -0.280    -0.261  0.0800 -0.1738  0.9815
    21 H(1)   Bbb    -0.0012    -0.648    -0.231    -0.216 -0.5039  0.8425  0.1902
              Bcc     0.0027     1.431     0.511     0.477  0.8600  0.5099  0.0202
 
              Baa    -0.0015    -0.781    -0.279    -0.261 -0.2214  0.7610 -0.6098
    22 H(1)   Bbb    -0.0011    -0.564    -0.201    -0.188  0.0754  0.6368  0.7673
              Bcc     0.0025     1.345     0.480     0.449  0.9723  0.1239 -0.1983
 
              Baa    -0.0057    -0.760    -0.271    -0.254 -0.2722  0.5647  0.7791
    23 C(13)  Bbb    -0.0047    -0.628    -0.224    -0.209  0.3014  0.8190 -0.4883
              Bcc     0.0103     1.388     0.495     0.463  0.9138 -0.1018  0.3931
 
              Baa    -0.0017    -0.915    -0.326    -0.305  0.0512  0.8599 -0.5079
    24 H(1)   Bbb    -0.0016    -0.832    -0.297    -0.278 -0.5672  0.4436  0.6939
              Bcc     0.0033     1.747     0.623     0.583  0.8220  0.2525  0.5104
 
              Baa    -0.0013    -0.691    -0.247    -0.230 -0.2859  0.1184  0.9509
    25 H(1)   Bbb    -0.0011    -0.591    -0.211    -0.197  0.1171  0.9892 -0.0879
              Bcc     0.0024     1.282     0.457     0.428  0.9511 -0.0862  0.2967
 
              Baa    -0.0052    -0.692    -0.247    -0.231 -0.3957  0.7116  0.5806
    26 C(13)  Bbb    -0.0042    -0.561    -0.200    -0.187  0.7017  0.6421 -0.3088
              Bcc     0.0093     1.253     0.447     0.418  0.5926 -0.2852  0.7533
 
              Baa    -0.0824    -3.178    -1.134    -1.060  0.0523 -0.6630  0.7468
    27 N(14)  Bbb    -0.0814    -3.139    -1.120    -1.047 -0.5125  0.6240  0.5899
              Bcc     0.1638     6.317     2.254     2.107  0.8571  0.4136  0.3072
 
              Baa    -0.0047    -2.490    -0.888    -0.831 -0.4459  0.8104 -0.3801
    28 H(1)   Bbb    -0.0038    -2.003    -0.715    -0.668  0.3970  0.5596  0.7275
              Bcc     0.0084     4.493     1.603     1.499  0.8022  0.1734 -0.5713
 
              Baa    -0.0038    -2.011    -0.717    -0.671 -0.3706  0.7051  0.6046
    29 H(1)   Bbb    -0.0032    -1.720    -0.614    -0.574  0.6847 -0.2325  0.6908
              Bcc     0.0070     3.730     1.331     1.244  0.6276  0.6699 -0.3966
 
              Baa    -0.0157    -8.357    -2.982    -2.788  0.0879 -0.6051  0.7913
    30 H(1)   Bbb    -0.0046    -2.445    -0.872    -0.816  0.8545 -0.3625 -0.3721
              Bcc     0.0202    10.802     3.854     3.603  0.5120  0.7088  0.4851
 
              Baa    -0.0088     0.638     0.228     0.213  0.0258  0.9209  0.3889
    31 O(17)  Bbb    -0.0086     0.620     0.221     0.207  0.9508  0.0976 -0.2940
              Bcc     0.0174    -1.258    -0.449    -0.420  0.3087 -0.3773  0.8731
 
              Baa    -0.0019     0.141     0.050     0.047 -0.4766  0.5897  0.6520
    32 O(17)  Bbb    -0.0015     0.107     0.038     0.036  0.6455  0.7382 -0.1959
              Bcc     0.0034    -0.248    -0.089    -0.083  0.5968 -0.3274  0.7325
 
              Baa    -0.0012    -0.651    -0.232    -0.217 -0.5458  0.4203  0.7249
    33 H(1)   Bbb    -0.0012    -0.631    -0.225    -0.210  0.4742  0.8682 -0.1463
              Bcc     0.0024     1.282     0.458     0.428  0.6908 -0.2639  0.6732
 
              Baa    -3.9823  -563.815  -201.183  -188.068  0.0699 -0.5077  0.8587
    34 Cu(63) Bbb     1.2070   170.889    60.978    57.003 -0.3394  0.7973  0.4991
              Bcc     2.7753   392.926   140.206   131.066  0.9380  0.3263  0.1165
 
              Baa    -0.2494   -13.052    -4.657    -4.354  0.9484  0.3028  0.0942
    35 Cl(35) Bbb    -0.2473   -12.944    -4.619    -4.318  0.1154 -0.6062  0.7869
              Bcc     0.4967    25.996     9.276     8.671 -0.2954  0.7354  0.6099
 
              Baa    -0.0053    -2.847    -1.016    -0.950 -0.2174 -0.1348  0.9667
    36 H(1)   Bbb    -0.0042    -2.219    -0.792    -0.740  0.3561  0.9112  0.2071
              Bcc     0.0095     5.065     1.807     1.690  0.9088 -0.3893  0.1501
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Mar  8 16:24:37 2022, MaxMem=  1073741824 cpu:         4.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     232
 Leave Link  701 at Tue Mar  8 16:25:20 2022, MaxMem=  1073741824 cpu:       166.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  8 16:25:20 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  8 16:50:59 2022, MaxMem=  1073741824 cpu:      6153.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.63068771D+00 2.57421860D+00 6.96268192D-01
 Polarizability= 2.29129786D+02-2.01176084D+00 1.96349911D+02
                -3.37763665D+00 2.82061331D+00 1.87950034D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000116503    0.000065960   -0.000222706
      2        6          -0.000078475    0.000085720    0.000309715
      3        6          -0.000072291    0.000028457   -0.000155423
      4        1           0.000437914   -0.000172311   -0.000076461
      5        1          -0.000051827    0.000070681   -0.000003508
      6        6           0.000175296    0.000068516    0.000029775
      7        1           0.000033719    0.000301321   -0.000140685
      8        1           0.000093867   -0.000035777    0.000013867
      9        7          -0.001154290    0.000216275    0.002433587
     10        1           0.000179505    0.000003904    0.000153455
     11        1          -0.000068126    0.000055902    0.000114099
     12        1           0.000008708   -0.000280876   -0.000096792
     13        6           0.000195099    0.000123102    0.000189292
     14        1          -0.000102484    0.000288135   -0.000128319
     15        8          -0.000593432    0.000113407    0.000067798
     16        8           0.000043148   -0.000121812    0.000111523
     17        1           0.000173450   -0.000356196   -0.000021213
     18        6           0.000122109   -0.000148551   -0.000026456
     19        6           0.000006141   -0.000021528    0.000066651
     20        6          -0.000011298   -0.000046944    0.000000118
     21        1          -0.000051368    0.000001965    0.000029908
     22        1           0.000050092    0.000060635   -0.000002271
     23        6           0.000180944   -0.000241490   -0.000081925
     24        1           0.000091892   -0.000011971    0.000115645
     25        1          -0.000048303    0.000213316   -0.000149623
     26        6          -0.000664714    0.000096804   -0.000006942
     27        7          -0.000447281    0.000134832    0.002861537
     28        1           0.000016534   -0.000047179    0.000041275
     29        1          -0.000063181    0.000132500   -0.000103280
     30        1          -0.000008989   -0.000063791    0.000117077
     31        8           0.000818196    0.000409643    0.000081979
     32        8          -0.000018346    0.000027369   -0.000059597
     33        1          -0.000112154   -0.000058850    0.000167985
     34       29           0.000741970   -0.000595024   -0.005501242
     35       17           0.000229327   -0.000228047   -0.000119307
     36        1           0.000065155   -0.000068095   -0.000009536
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005501242 RMS     0.000681555
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Mar  8 16:51:00 2022, MaxMem=  1073741824 cpu:         1.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004736232 RMS     0.000519636
 Search for a local minimum.
 Step number   1 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .51964D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00054   0.00115   0.00225   0.00372   0.00500
     Eigenvalues ---    0.00593   0.00707   0.01104   0.01184   0.01408
     Eigenvalues ---    0.01491   0.01759   0.01850   0.01940   0.02108
     Eigenvalues ---    0.02423   0.02850   0.03400   0.03523   0.03611
     Eigenvalues ---    0.03717   0.04147   0.04207   0.04245   0.04278
     Eigenvalues ---    0.04396   0.04437   0.04572   0.04603   0.04714
     Eigenvalues ---    0.04744   0.04885   0.04948   0.05180   0.05420
     Eigenvalues ---    0.05542   0.05763   0.05824   0.05930   0.06417
     Eigenvalues ---    0.06497   0.06558   0.06575   0.06697   0.06755
     Eigenvalues ---    0.07039   0.07175   0.07325   0.08371   0.08704
     Eigenvalues ---    0.09160   0.09728   0.09896   0.10301   0.10458
     Eigenvalues ---    0.11265   0.12663   0.15611   0.17207   0.17444
     Eigenvalues ---    0.17544   0.19230   0.21154   0.22306   0.23730
     Eigenvalues ---    0.23813   0.24559   0.24984   0.25365   0.25600
     Eigenvalues ---    0.25859   0.25939   0.28786   0.29655   0.30158
     Eigenvalues ---    0.31021   0.32149   0.32185   0.34388   0.35330
     Eigenvalues ---    0.35634   0.35724   0.35816   0.36001   0.36020
     Eigenvalues ---    0.36217   0.36436   0.36562   0.36700   0.36710
     Eigenvalues ---    0.36849   0.37266   0.37398   0.41787   0.45757
     Eigenvalues ---    0.47511   0.51094   0.53264   0.55611   0.55994
     Eigenvalues ---    0.81576   0.90334
 RFO step:  Lambda=-1.75257568D-03 EMin= 5.35983157D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.12513343 RMS(Int)=  0.00388111
 Iteration  2 RMS(Cart)=  0.00923146 RMS(Int)=  0.00047334
 Iteration  3 RMS(Cart)=  0.00001614 RMS(Int)=  0.00047328
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00047328
 ITry= 1 IFail=0 DXMaxC= 5.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86329  -0.00029   0.00000  -0.00023  -0.00018   2.86311
    R2        2.88667   0.00015   0.00000  -0.00014  -0.00016   2.88651
    R3        2.05271   0.00028   0.00000   0.00020   0.00020   2.05292
    R4        2.04835  -0.00002   0.00000  -0.00016  -0.00016   2.04819
    R5        2.81613  -0.00004   0.00000   0.00132   0.00127   2.81740
    R6        2.05373  -0.00022   0.00000  -0.00042  -0.00042   2.05331
    R7        2.04381  -0.00009   0.00000   0.00077   0.00077   2.04458
    R8        2.93577  -0.00046   0.00000  -0.00175  -0.00173   2.93405
    R9        2.04898   0.00005   0.00000   0.00003   0.00003   2.04901
   R10        2.04829  -0.00009   0.00000   0.00002   0.00002   2.04831
   R11        2.79786  -0.00024   0.00000   0.00052   0.00081   2.79867
   R12        2.84718  -0.00075   0.00000  -0.00129  -0.00048   2.84670
   R13        2.05206   0.00025   0.00000   0.00054   0.00054   2.05259
   R14        1.90802   0.00010   0.00000   0.00021   0.00021   1.90823
   R15        3.85274   0.00075   0.00000  -0.00221  -0.00284   3.84990
   R16        2.30699  -0.00080   0.00000  -0.00047  -0.00003   2.30696
   R17        2.46211  -0.00047   0.00000  -0.00058  -0.00058   2.46152
   R18        3.83936   0.00045   0.00000   0.01503   0.01458   3.85395
   R19        1.81594  -0.00016   0.00000  -0.00073  -0.00073   1.81521
   R20        2.92008   0.00007   0.00000  -0.00264  -0.00265   2.91744
   R21        2.79805   0.00011   0.00000   0.00114   0.00115   2.79920
   R22        2.04695  -0.00001   0.00000   0.00017   0.00017   2.04711
   R23        2.04512   0.00018   0.00000   0.00049   0.00049   2.04561
   R24        2.92021  -0.00004   0.00000  -0.00056  -0.00056   2.91964
   R25        2.04828   0.00000   0.00000   0.00005   0.00005   2.04833
   R26        2.04878   0.00001   0.00000  -0.00007  -0.00007   2.04872
   R27        2.88528   0.00006   0.00000   0.00204   0.00204   2.88732
   R28        2.05318   0.00008   0.00000  -0.00049  -0.00049   2.05269
   R29        2.04969  -0.00019   0.00000  -0.00031  -0.00031   2.04937
   R30        2.84849  -0.00006   0.00000  -0.00009  -0.00009   2.84839
   R31        2.77987  -0.00004   0.00000   0.00122   0.00122   2.78109
   R32        2.05982   0.00007   0.00000   0.00014   0.00014   2.05996
   R33        2.28908  -0.00083   0.00000  -0.00192  -0.00192   2.28715
   R34        2.48314   0.00003   0.00000   0.00023   0.00023   2.48337
   R35        1.91673   0.00003   0.00000   0.00023   0.00023   1.91696
   R36        3.80821   0.00051   0.00000  -0.00641  -0.00641   3.80180
   R37        1.81326  -0.00013   0.00000  -0.00033  -0.00033   1.81293
   R38        4.31741   0.00031   0.00000  -0.01844  -0.01844   4.29897
    A1        1.79865   0.00004   0.00000  -0.00287  -0.00282   1.79583
    A2        1.92860  -0.00025   0.00000  -0.00735  -0.00735   1.92125
    A3        1.95579   0.00005   0.00000   0.00142   0.00139   1.95718
    A4        1.93566   0.00022   0.00000   0.00160   0.00150   1.93716
    A5        1.95705  -0.00010   0.00000   0.00014   0.00018   1.95722
    A6        1.88798   0.00004   0.00000   0.00640   0.00641   1.89439
    A7        1.79940  -0.00014   0.00000  -0.00111  -0.00117   1.79823
    A8        1.93625   0.00004   0.00000   0.00080   0.00089   1.93715
    A9        2.00224  -0.00003   0.00000   0.00053   0.00048   2.00271
   A10        1.90833   0.00007   0.00000   0.00031   0.00028   1.90861
   A11        1.91334   0.00009   0.00000   0.00179   0.00187   1.91521
   A12        1.90087  -0.00002   0.00000  -0.00217  -0.00219   1.89868
   A13        1.81677  -0.00011   0.00000  -0.00165  -0.00167   1.81510
   A14        1.96785   0.00021   0.00000   0.00222   0.00224   1.97008
   A15        1.93533  -0.00001   0.00000   0.00063   0.00062   1.93594
   A16        1.96736  -0.00023   0.00000  -0.00304  -0.00305   1.96431
   A17        1.89491   0.00014   0.00000   0.00182   0.00184   1.89675
   A18        1.88095   0.00000   0.00000   0.00003   0.00003   1.88098
   A19        1.85246   0.00010   0.00000  -0.00033  -0.00051   1.85195
   A20        1.96218  -0.00050   0.00000  -0.00688  -0.00687   1.95531
   A21        1.93356   0.00014   0.00000   0.00303   0.00304   1.93661
   A22        1.90102   0.00013   0.00000   0.00173   0.00194   1.90295
   A23        1.93054  -0.00003   0.00000   0.00122   0.00123   1.93177
   A24        1.88429   0.00016   0.00000   0.00124   0.00117   1.88546
   A25        1.87007   0.00001   0.00000   0.00053   0.00060   1.87067
   A26        1.91482   0.00013   0.00000  -0.00019  -0.00022   1.91461
   A27        2.01558  -0.00006   0.00000  -0.02062  -0.02037   1.99521
   A28        1.91714  -0.00015   0.00000   0.00019   0.00032   1.91747
   A29        1.95160   0.00016   0.00000   0.00205   0.00132   1.95292
   A30        1.79324  -0.00011   0.00000   0.01903   0.01920   1.81244
   A31        2.12699  -0.00020   0.00000   0.00028   0.00065   2.12764
   A32        2.08523  -0.00021   0.00000  -0.00135  -0.00154   2.08370
   A33        2.07087   0.00041   0.00000   0.00098   0.00079   2.07166
   A34        2.00688   0.00064   0.00000  -0.00135  -0.00243   2.00445
   A35        1.99103  -0.00063   0.00000  -0.00387  -0.00387   1.98716
   A36        1.83887   0.00003   0.00000   0.00149   0.00146   1.84032
   A37        1.94816   0.00003   0.00000  -0.00036  -0.00036   1.94780
   A38        1.98625  -0.00004   0.00000   0.00078   0.00079   1.98704
   A39        1.88039  -0.00003   0.00000  -0.00099  -0.00099   1.87940
   A40        1.90779   0.00001   0.00000  -0.00012  -0.00011   1.90769
   A41        1.89867   0.00001   0.00000  -0.00082  -0.00083   1.89784
   A42        1.84232   0.00003   0.00000  -0.00022  -0.00026   1.84206
   A43        1.94533  -0.00004   0.00000  -0.00053  -0.00052   1.94481
   A44        1.92498   0.00002   0.00000   0.00045   0.00046   1.92544
   A45        1.93251  -0.00004   0.00000  -0.00101  -0.00100   1.93151
   A46        1.94018   0.00002   0.00000   0.00155   0.00156   1.94175
   A47        1.87942   0.00000   0.00000  -0.00022  -0.00023   1.87919
   A48        1.78329  -0.00007   0.00000   0.00399   0.00396   1.78725
   A49        1.93429  -0.00002   0.00000  -0.00171  -0.00171   1.93258
   A50        1.95921  -0.00001   0.00000  -0.00063  -0.00062   1.95859
   A51        1.92946   0.00003   0.00000   0.00022   0.00023   1.92969
   A52        1.96460   0.00011   0.00000   0.00004   0.00005   1.96465
   A53        1.89211  -0.00003   0.00000  -0.00168  -0.00169   1.89042
   A54        2.12403   0.00004   0.00000  -0.00624  -0.00624   2.11779
   A55        1.82440   0.00014   0.00000   0.00127   0.00123   1.82563
   A56        1.90784  -0.00006   0.00000   0.00197   0.00198   1.90982
   A57        1.89980  -0.00036   0.00000  -0.00368  -0.00369   1.89611
   A58        1.83262   0.00021   0.00000   0.00574   0.00575   1.83836
   A59        1.86162   0.00001   0.00000   0.00165   0.00165   1.86327
   A60        2.10358  -0.00038   0.00000  -0.00095  -0.00095   2.10263
   A61        2.08263   0.00053   0.00000   0.00043   0.00043   2.08306
   A62        2.09570  -0.00015   0.00000   0.00073   0.00072   2.09642
   A63        1.80160  -0.00010   0.00000   0.00050   0.00050   1.80210
   A64        1.86598   0.00012   0.00000   0.00281   0.00280   1.86878
   A65        2.19799  -0.00019   0.00000  -0.01247  -0.01246   2.18552
   A66        1.87288  -0.00017   0.00000   0.00200   0.00199   1.87487
   A67        1.92377   0.00034   0.00000   0.00836   0.00837   1.93213
   A68        1.78288  -0.00001   0.00000   0.00046   0.00042   1.78330
   A69        1.97676   0.00029   0.00000  -0.00028  -0.00028   1.97648
   A70        1.42618  -0.00070   0.00000  -0.00226  -0.00118   1.42500
   A71        1.62117   0.00119   0.00000   0.02434   0.03070   1.65186
   A72        1.55642  -0.00145   0.00000  -0.00920  -0.00911   1.54732
   A73        2.86496   0.00055   0.00000  -0.05100  -0.05180   2.81315
   A74        1.65535   0.00219   0.00000   0.02652   0.02781   1.68316
   A75        2.98260  -0.00215   0.00000  -0.01145  -0.01028   2.97232
   A76        3.21277  -0.00474   0.00000  -0.17593  -0.17563   3.03714
    D1        0.71286   0.00008   0.00000   0.00719   0.00710   0.71996
    D2       -1.32815   0.00005   0.00000   0.00707   0.00702  -1.32113
    D3        2.79203   0.00007   0.00000   0.00893   0.00886   2.80089
    D4       -1.35603  -0.00008   0.00000   0.01035   0.01029  -1.34573
    D5        2.88615  -0.00011   0.00000   0.01022   0.01021   2.89635
    D6        0.72314  -0.00009   0.00000   0.01209   0.01205   0.73519
    D7        2.82026   0.00001   0.00000   0.00634   0.00630   2.82656
    D8        0.77925  -0.00002   0.00000   0.00621   0.00622   0.78546
    D9       -1.38376   0.00000   0.00000   0.00807   0.00806  -1.37570
   D10       -0.55129  -0.00008   0.00000  -0.01608  -0.01609  -0.56739
   D11       -2.68909   0.00016   0.00000  -0.01253  -0.01253  -2.70162
   D12        1.48318   0.00003   0.00000  -0.01457  -0.01457   1.46861
   D13        1.51266  -0.00025   0.00000  -0.02552  -0.02554   1.48712
   D14       -0.62513  -0.00001   0.00000  -0.02198  -0.02198  -0.64711
   D15       -2.73605  -0.00014   0.00000  -0.02401  -0.02402  -2.76007
   D16       -2.65783  -0.00011   0.00000  -0.01610  -0.01612  -2.67395
   D17        1.48756   0.00013   0.00000  -0.01255  -0.01256   1.47500
   D18       -0.62336  -0.00001   0.00000  -0.01458  -0.01460  -0.63796
   D19       -0.60682  -0.00012   0.00000   0.00462   0.00475  -0.60207
   D20       -2.68730  -0.00002   0.00000   0.00419   0.00413  -2.68317
   D21        1.58019   0.00006   0.00000  -0.00701  -0.00735   1.57283
   D22        1.45386  -0.00011   0.00000   0.00510   0.00529   1.45915
   D23       -0.62662  -0.00001   0.00000   0.00468   0.00467  -0.62195
   D24       -2.64232   0.00007   0.00000  -0.00652  -0.00681  -2.64913
   D25       -2.74663  -0.00004   0.00000   0.00372   0.00391  -2.74271
   D26        1.45607   0.00006   0.00000   0.00329   0.00330   1.45937
   D27       -0.55962   0.00014   0.00000  -0.00791  -0.00819  -0.56781
   D28        0.18866  -0.00005   0.00000   0.01878   0.01884   0.20751
   D29       -1.88801   0.00001   0.00000   0.02073   0.02062  -1.86738
   D30        2.28516   0.00006   0.00000   0.02173   0.02172   2.30687
   D31        2.32678   0.00001   0.00000   0.01870   0.01877   2.34555
   D32        0.25011   0.00007   0.00000   0.02064   0.02055   0.27066
   D33       -1.85991   0.00012   0.00000   0.02164   0.02164  -1.83827
   D34       -1.87381  -0.00004   0.00000   0.01806   0.01814  -1.85567
   D35        2.33270   0.00002   0.00000   0.02001   0.01992   2.35262
   D36        0.22268   0.00007   0.00000   0.02101   0.02101   0.24369
   D37        0.25694   0.00009   0.00000  -0.01458  -0.01468   0.24226
   D38        2.33593   0.00017   0.00000  -0.01439  -0.01440   2.32152
   D39       -1.96808   0.00004   0.00000   0.01005   0.01000  -1.95809
   D40        2.37339  -0.00038   0.00000  -0.02201  -0.02208   2.35131
   D41       -1.83081  -0.00030   0.00000  -0.02182  -0.02181  -1.85262
   D42        0.14836  -0.00043   0.00000   0.00262   0.00259   0.15096
   D43       -1.84152  -0.00012   0.00000  -0.01870  -0.01872  -1.86024
   D44        0.23747  -0.00005   0.00000  -0.01852  -0.01845   0.21902
   D45        2.21664  -0.00017   0.00000   0.00592   0.00595   2.22259
   D46        1.89335  -0.00036   0.00000   0.00841   0.00854   1.90188
   D47       -1.23318   0.00020   0.00000   0.01458   0.01454  -1.21864
   D48       -0.15467  -0.00027   0.00000   0.01182   0.01203  -0.14264
   D49        3.00199   0.00030   0.00000   0.01800   0.01803   3.02002
   D50       -2.25176  -0.00040   0.00000   0.00864   0.00874  -2.24302
   D51        0.90490   0.00016   0.00000   0.01481   0.01474   0.91964
   D52       -2.23997   0.00058   0.00000   0.00497   0.00492  -2.23505
   D53        1.16305   0.00019   0.00000   0.06784   0.06765   1.23070
   D54       -0.09562   0.00069   0.00000  -0.00880  -0.00891  -0.10453
   D55       -2.97578   0.00030   0.00000   0.05407   0.05381  -2.92196
   D56        1.95932   0.00053   0.00000   0.00325   0.00326   1.96257
   D57       -0.92084   0.00014   0.00000   0.06612   0.06598  -0.85486
   D58        0.07787   0.00087   0.00000  -0.02004  -0.02036   0.05751
   D59       -3.07867   0.00030   0.00000  -0.02618  -0.02635  -3.10502
   D60       -0.04659  -0.00018   0.00000   0.00364   0.00372  -0.04287
   D61        3.10958   0.00037   0.00000   0.00962   0.00953   3.11911
   D62        0.01339  -0.00087   0.00000   0.01589   0.01615   0.02954
   D63        3.08381   0.00387   0.00000   0.19182   0.19178  -3.00759
   D64        1.25142   0.00039   0.00000   0.17246   0.17083   1.42225
   D65        0.20287  -0.00003   0.00000   0.01147   0.01146   0.21433
   D66       -1.89631   0.00001   0.00000   0.01311   0.01311  -1.88320
   D67        2.30018   0.00002   0.00000   0.01343   0.01342   2.31360
   D68       -1.83328  -0.00002   0.00000   0.01197   0.01197  -1.82132
   D69        2.35073   0.00002   0.00000   0.01361   0.01362   2.36434
   D70        0.26402   0.00003   0.00000   0.01393   0.01393   0.27795
   D71        2.29260  -0.00002   0.00000   0.01276   0.01275   2.30535
   D72        0.19342   0.00002   0.00000   0.01440   0.01440   0.20782
   D73       -1.89328   0.00003   0.00000   0.01472   0.01471  -1.87857
   D74       -0.60349   0.00008   0.00000  -0.00313  -0.00312  -0.60661
   D75        1.36890  -0.00011   0.00000   0.00039   0.00039   1.36929
   D76       -2.82896  -0.00015   0.00000  -0.00559  -0.00560  -2.83456
   D77        1.47831   0.00011   0.00000  -0.00327  -0.00326   1.47505
   D78       -2.83248  -0.00008   0.00000   0.00025   0.00025  -2.83223
   D79       -0.74716  -0.00012   0.00000  -0.00573  -0.00574  -0.75290
   D80       -2.74441   0.00010   0.00000  -0.00488  -0.00487  -2.74928
   D81       -0.77202  -0.00009   0.00000  -0.00136  -0.00136  -0.77338
   D82        1.31330  -0.00013   0.00000  -0.00734  -0.00734   1.30596
   D83        0.25749  -0.00001   0.00000  -0.01490  -0.01491   0.24258
   D84       -1.79838   0.00001   0.00000  -0.01657  -0.01656  -1.81495
   D85        2.36628   0.00007   0.00000  -0.01275  -0.01276   2.35352
   D86        2.36505  -0.00005   0.00000  -0.01623  -0.01623   2.34882
   D87        0.30918  -0.00004   0.00000  -0.01789  -0.01789   0.29129
   D88       -1.80934   0.00003   0.00000  -0.01408  -0.01408  -1.82343
   D89       -1.82980  -0.00006   0.00000  -0.01615  -0.01615  -1.84596
   D90        2.39751  -0.00005   0.00000  -0.01782  -0.01781   2.37970
   D91        0.27899   0.00002   0.00000  -0.01400  -0.01400   0.26498
   D92       -2.79475   0.00032   0.00000   0.02228   0.02228  -2.77247
   D93       -0.63877  -0.00002   0.00000   0.01386   0.01387  -0.62490
   D94        1.34867   0.00004   0.00000   0.01725   0.01726   1.36593
   D95       -0.73543   0.00026   0.00000   0.02255   0.02254  -0.71289
   D96        1.42055  -0.00007   0.00000   0.01413   0.01414   1.43469
   D97       -2.87519  -0.00002   0.00000   0.01752   0.01752  -2.85767
   D98        1.38339   0.00032   0.00000   0.02057   0.02057   1.40396
   D99       -2.74382  -0.00002   0.00000   0.01215   0.01216  -2.73165
   D100      -0.75637   0.00004   0.00000   0.01555   0.01555  -0.74083
   D101       2.56709  -0.00030   0.00000  -0.01231  -0.01231   2.55478
   D102      -0.62865  -0.00011   0.00000  -0.00787  -0.00787  -0.63651
   D103       0.44658  -0.00020   0.00000  -0.00581  -0.00581   0.44077
   D104      -2.74915  -0.00001   0.00000  -0.00136  -0.00137  -2.75052
   D105      -1.54137  -0.00016   0.00000  -0.00889  -0.00889  -1.55026
   D106       1.54608   0.00003   0.00000  -0.00445  -0.00445   1.54163
   D107       0.78499  -0.00004   0.00000  -0.00815  -0.00815   0.77684
   D108      -1.18236  -0.00006   0.00000  -0.01227  -0.01227  -1.19463
   D109      -3.11048  -0.00012   0.00000  -0.01775  -0.01776  -3.12824
   D110       3.07934  -0.00012   0.00000  -0.01740  -0.01740   3.06194
   D111       1.11199  -0.00014   0.00000  -0.02153  -0.02152   1.09047
   D112      -0.81613  -0.00020   0.00000  -0.02701  -0.02701  -0.84314
   D113      -1.23493  -0.00004   0.00000  -0.01167  -0.01167  -1.24661
   D114       3.08090  -0.00006   0.00000  -0.01579  -0.01579   3.06511
   D115       1.15278  -0.00012   0.00000  -0.02128  -0.02128   1.13150
   D116       0.06280  -0.00007   0.00000  -0.00013  -0.00013   0.06267
   D117      -3.13268   0.00011   0.00000   0.00424   0.00424  -3.12845
   D118      -1.83899  -0.00054   0.00000   0.04962   0.04987  -1.78913
   D119       1.03463   0.00020   0.00000   0.00110   0.00081   1.03544
   D120       2.26918  -0.00058   0.00000   0.05117   0.05146   2.32064
   D121      -1.14038   0.00016   0.00000   0.00266   0.00241  -1.13798
   D122       0.28288  -0.00052   0.00000   0.04535   0.04562   0.32850
   D123      -3.12669   0.00022   0.00000  -0.00317  -0.00344  -3.13012
         Item               Value     Threshold  Converged?
 Maximum Force            0.004736     0.000450     NO 
 RMS     Force            0.000520     0.000300     NO 
 Maximum Displacement     0.529398     0.001800     NO 
 RMS     Displacement     0.127661     0.001200     NO 
 Predicted change in Energy=-1.003239D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  8 16:51:01 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.815885   -1.357187    1.202307
      2          6           0       -2.460401   -1.783997   -0.207290
      3          6           0       -3.631816   -0.085556    0.977843
      4          1           0       -1.912287   -1.145197    1.766879
      5          1           0       -3.380959   -2.117458    1.729014
      6          6           0       -3.004256    0.543464   -0.295406
      7          1           0       -3.607871    0.586312    1.828551
      8          1           0       -4.669386   -0.322611    0.772577
      9          7           0       -2.119647   -0.494316   -0.873177
     10          1           0       -3.315789   -2.231679   -0.705802
     11          1           0       -1.621554   -2.463791   -0.276721
     12          1           0       -2.283505   -0.570498   -1.866668
     13          6           0       -2.183976    1.765969    0.023789
     14          1           0       -3.773511    0.830996   -1.006300
     15          8           0       -0.965596    1.763504   -0.052852
     16          8           0       -2.783838    2.853770    0.415675
     17          1           0       -3.741790    2.784814    0.432023
     18          6           0        2.627668    1.308210   -1.283193
     19          6           0        3.995308    1.309071   -0.566948
     20          6           0        3.797335    0.453814    0.704428
     21          1           0        4.305639    2.314597   -0.307113
     22          1           0        4.757746    0.885413   -1.210802
     23          6           0        2.467450   -0.245026    0.426000
     24          1           0        3.719383    1.085654    1.584548
     25          1           0        4.611100   -0.246283    0.858544
     26          6           0        1.630385   -0.811636    1.544144
     27          7           0        1.667885    0.754691   -0.300035
     28          1           0        2.629685    0.652980   -2.145850
     29          1           0        2.295485    2.290634   -1.593485
     30          1           0        1.447297    1.499329    0.352566
     31          8           0        0.422302   -0.803594    1.471206
     32          8           0        2.224967   -1.366727    2.576286
     33          1           0        3.181763   -1.307325    2.539109
     34         29           0       -0.153804    0.024021   -0.741637
     35         17           0        0.561620   -1.605672   -2.158506
     36          1           0        2.631167   -1.075552   -0.260811
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515091   0.000000
     3  C    1.527473   2.379382   0.000000
     4  H    1.086357   2.146121   2.168455   0.000000
     5  H    1.083855   2.169769   2.180783   1.761739   0.000000
     6  C    2.427159   2.391781   1.552630   2.880450   3.364623
     7  H    2.190117   3.328618   1.084289   2.424238   2.715100
     8  H    2.165752   2.824076   1.083919   3.044155   2.407549
     9  N    2.353068   1.490905   2.424874   2.727002   3.316157
    10  H    2.157666   1.086565   2.745975   3.043750   2.438365
    11  H    2.199664   1.081945   3.357244   2.449391   2.690432
    12  H    3.212618   2.063349   3.185020   3.697397   4.065270
    13  C    3.397398   3.568202   2.536652   3.403977   4.406990
    14  H    3.253174   3.033293   2.190199   3.880724   4.040968
    15  O    3.838972   3.852669   3.404421   3.559239   4.906210
    16  O    4.283921   4.690584   3.110424   4.310115   5.176343
    17  H    4.313561   4.787976   2.923874   4.535847   5.083764
    18  C    6.550902   6.050435   6.799707   5.994442   7.544017
    19  C    7.525393   7.167468   7.905971   6.809541   8.451145
    20  C    6.874757   6.708076   7.453721   6.023738   7.693446
    21  H    8.153309   7.911241   8.391367   7.411762   9.103445
    22  H    8.259070   7.761084   8.724546   7.581510   9.159600
    23  C    5.454647   5.201269   6.126255   4.668014   6.277557
    24  H    6.987368   7.045233   7.468598   6.060169   7.790742
    25  H    7.517472   7.314827   8.245346   6.647383   8.254212
    26  C    4.492638   4.554946   5.342158   3.565305   5.181980
    27  N    5.178924   4.847296   5.515960   4.549652   6.152813
    28  H    6.701131   5.967063   7.036283   6.258785   7.669272
    29  H    6.873802   6.414250   6.884105   6.387670   7.917846
    30  H    5.201583   5.134566   5.357259   4.503399   6.187714
    31  O    3.296153   3.476854   4.146668   2.377903   4.032059
    32  O    5.224758   5.465810   6.204701   4.221502   5.719079
    33  H    6.145023   6.293166   7.096135   5.154801   6.661973
    34  Cu   3.573979   2.979068   3.881390   3.279022   4.593972
    35  Cl   4.771200   3.601618   5.452737   4.662714   5.560456
    36  H    5.647159   5.140896   6.460596   4.975876   6.417992
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208479   0.000000
     8  H    2.159475   1.751581   0.000000
     9  N    1.480992   3.268318   3.039598   0.000000
    10  H    2.822569   3.801227   2.768098   2.115940   0.000000
    11  H    3.309954   4.204849   3.869749   2.117236   1.763071
    12  H    2.056515   4.092285   3.566439   1.009791   2.274366
    13  C    1.506407   2.583840   3.331683   2.432606   4.218352
    14  H    1.086185   2.850208   2.301696   2.123544   3.111236
    15  O    2.388193   3.450663   4.330274   2.665055   4.680945
    16  O    2.427290   2.795821   3.711073   3.648557   5.234737
    17  H    2.469162   2.607994   3.260752   3.884275   5.161524
    18  C    5.768806   7.006142   7.754532   5.094528   6.941821
    19  C    7.046544   8.004319   8.918163   6.382684   8.124551
    20  C    6.875270   7.491213   8.502520   6.196649   7.732862
    21  H    7.521410   8.376853   9.416563   7.035248   8.883341
    22  H    7.823270   8.905654   9.708962   7.022548   8.669098
    23  C    5.575097   6.290293   7.145667   4.774040   6.218811
    24  H    7.002537   7.348301   8.544821   6.529241   8.108271
    25  H    7.742671   8.317789   9.281198   6.954375   8.320129
    26  C    5.167217   5.429040   6.365656   4.472904   5.616353
    27  N    4.676915   5.691469   6.517060   4.029132   5.824093
    28  H    5.931055   7.396445   7.921201   5.048974   6.763406
    29  H    5.729299   7.033111   7.806198   5.269552   7.261246
    30  H    4.598899   5.344797   6.396068   4.266164   6.142276
    31  O    4.083722   4.278064   5.161852   3.471785   4.555449
    32  O    6.264201   6.196407   7.202475   5.615654   6.497709
    33  H    7.051718   7.084482   8.107456   6.356857   7.321343
    34  Cu   2.931556   4.341960   4.775299   2.037282   3.884278
    35  Cl   4.561293   6.171391   6.131959   3.174331   4.187665
    36  H    5.863480   6.786222   7.411672   4.825252   6.074613
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.559428   0.000000
    13  C    4.277557   3.007126   0.000000
    14  H    4.002353   2.219129   2.112316   0.000000
    15  O    4.283740   3.236415   1.220790   3.108540   0.000000
    16  O    5.486964   4.145483   1.302582   2.663283   2.171221
    17  H    5.704873   4.320728   1.905646   2.426352   2.997571
    18  C    5.770344   5.290521   5.006962   6.424912   3.825256
    19  C    6.772582   6.681732   6.224249   7.795905   5.008131
    20  C    6.232129   6.681045   6.161258   7.770879   4.997426
    21  H    7.613510   7.360218   6.521165   8.243943   5.306060
    22  H    7.265339   7.220045   7.105427   8.533881   5.904959
    23  C    4.704964   5.285246   5.083466   6.492988   4.006157
    24  H    6.677462   7.119579   6.143976   7.932264   5.008951
    25  H    6.712090   7.420747   7.135757   8.656782   5.997452
    26  C    4.076797   5.197146   4.848183   6.197185   3.990095
    27  N    4.602128   4.452409   3.995544   5.487570   2.830905
    28  H    5.592937   5.070925   5.396054   6.506241   4.305804
    29  H    6.299335   5.406279   4.791286   6.269612   3.645006
    30  H    5.051750   4.809165   3.655863   5.435993   2.460936
    31  O    3.160515   4.303153   3.935778   5.139530   3.292265
    32  O    4.913138   6.379666   5.980618   7.324387   5.185596
    33  H    5.686666   7.058537   6.675562   8.094331   5.774846
    34  Cu   2.925688   2.480882   2.782420   3.718002   2.039420
    35  Cl   3.007280   3.041627   4.865046   5.104733   4.256468
    36  H    4.473600   5.194984   5.598288   6.723881   4.586958
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960570   0.000000
    18  C    5.878716   6.759610   0.000000
    19  C    7.021999   7.939676   1.543841   0.000000
    20  C    7.011063   7.895959   2.459420   1.545009   0.000000
    21  H    7.146595   8.094970   2.186580   1.083929   2.178096
    22  H    7.962120   8.862771   2.172839   1.084134   2.185583
    23  C    6.097431   6.909025   2.315071   2.394893   1.527905
    24  H    6.839911   7.738512   3.076574   2.180592   1.086236
    25  H    8.030665   8.896080   3.307187   2.197806   1.084482
    26  C    5.847565   6.559842   3.671805   3.814049   2.646159
    27  N    4.973551   5.824250   1.481272   2.407380   2.373611
    28  H    6.380526   7.196237   1.083285   2.188221   3.086609
    29  H    5.491208   6.387142   1.082489   2.215095   3.303009
    30  H    4.443084   5.346532   2.026206   2.715523   2.596071
    31  O    4.976926   5.594304   4.112185   4.624261   3.682372
    32  O    6.897026   7.578611   4.713071   4.491539   3.048043
    33  H    7.577076   8.313904   4.664551   4.141856   2.616600
    34  Cu   4.032857   4.676869   3.111111   4.347068   4.229340
    35  Cl   6.140450   6.671323   3.677695   4.776923   4.786201
    36  H    6.724543   7.483115   2.593761   2.764241   2.151881
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750321   0.000000
    23  C    3.235439   3.033558   0.000000
    24  H    2.330746   2.988691   2.163396   0.000000
    25  H    2.830224   2.363141   2.186855   1.759629   0.000000
    26  C    4.511925   4.500010   1.507306   2.822279   3.110359
    27  N    3.064491   3.223946   1.471688   2.805323   3.317646
    28  H    2.991780   2.336019   2.728946   3.910309   3.709591
    29  H    2.386639   2.860738   3.246146   3.685018   4.220245
    30  H    3.044660   3.712154   2.022098   2.617495   3.648674
    31  O    5.288273   5.370473   2.363701   3.801690   4.269892
    32  O    5.118138   5.082239   2.437364   3.038256   3.146374
    33  H    4.741560   4.621002   2.470618   2.631838   2.448084
    34  Cu   5.032115   5.008536   2.882140   4.641097   5.033682
    35  Cl   5.728337   4.971028   3.487580   5.587947   5.229610
    36  H    3.781416   3.044701   1.090085   3.043086   2.420905
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.419873   0.000000
    28  H    4.093868   2.083851   0.000000
    29  H    4.462192   2.103810   1.760314   0.000000
    30  H    2.606518   1.014413   2.890749   2.265547   0.000000
    31  O    1.210309   2.667775   4.480763   4.740822   2.757793
    32  O    1.314143   3.617179   5.151852   5.546914   3.709984
    33  H    1.908517   3.821581   5.108466   5.550598   3.958112
    34  Cu   3.017689   2.011825   3.180442   3.444154   2.436666
    35  Cl   3.934764   3.201414   3.062443   4.301945   4.090347
    36  H    2.080643   2.068632   2.557576   3.635919   2.899619
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188132   0.000000
    33  H    3.001464   0.959360   0.000000
    34  Cu   2.431773   4.312928   4.864338   0.000000
    35  Cl   3.719885   5.024149   5.387184   2.274917   0.000000
    36  H    2.820093   2.880782   2.862940   3.032542   2.857498
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.30D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.790544   -1.660710    0.901210
      2          6           0       -2.419571   -1.746242   -0.565270
      3          6           0       -3.619896   -0.379783    0.968831
      4          1           0       -1.893741   -1.576181    1.508475
      5          1           0       -3.350395   -2.527771    1.232138
      6          6           0       -2.990474    0.532951   -0.118094
      7          1           0       -3.610262    0.077214    1.952062
      8          1           0       -4.653018   -0.573157    0.703978
      9          7           0       -2.089301   -0.334179   -0.911385
     10          1           0       -3.265846   -2.074862   -1.162303
     11          1           0       -1.572187   -2.383193   -0.781689
     12          1           0       -2.244880   -0.180031   -1.897139
     13          6           0       -2.187216    1.656473    0.483352
     14          1           0       -3.757820    0.969550   -0.750835
     15          8           0       -0.968359    1.683858    0.420358
     16          8           0       -2.802891    2.618091    1.110213
     17          1           0       -3.760047    2.537754    1.100628
     18          6           0        2.639088    1.561157   -0.846075
     19          6           0        4.001281    1.409790   -0.135466
     20          6           0        3.804115    0.281651    0.901588
     21          1           0        4.297667    2.330924    0.352968
     22          1           0        4.773462    1.154168   -0.852223
     23          6           0        2.484755   -0.346916    0.455844
     24          1           0        3.712122    0.691895    1.903160
     25          1           0        4.625007   -0.427025    0.897699
     26          6           0        1.646253   -1.165120    1.404225
     27          7           0        1.678722    0.785708   -0.027208
     28          1           0        2.655303    1.123367   -1.836824
     29          1           0        2.297519    2.585382   -0.924023
     30          1           0        1.444445    1.356917    0.777695
     31          8           0        0.438733   -1.152366    1.323096
     32          8           0        2.239755   -1.938062    2.285865
     33          1           0        3.196024   -1.862211    2.272966
     34         29           0       -0.130806    0.159069   -0.643953
     35         17           0        0.614469   -1.091399   -2.392136
     36          1           0        2.663443   -0.994325   -0.402769
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5092426      0.2452055      0.2400402
 Leave Link  202 at Tue Mar  8 16:51:01 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2185.7148194356 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2507
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.93D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     199
 GePol: Fraction of low-weight points (<1% of avg)   =       7.94%
 GePol: Cavity surface area                          =    330.448 Ang**2
 GePol: Cavity volume                                =    367.210 Ang**3
 Leave Link  301 at Tue Mar  8 16:51:01 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.80D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.71D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   483   483   483   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Tue Mar  8 16:51:02 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  8 16:51:02 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992206   -0.124388    0.006529   -0.003466 Ang= -14.32 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84906305102    
 Leave Link  401 at Tue Mar  8 16:51:15 2022, MaxMem=  1073741824 cpu:        46.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18855147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.33D-15 for   2499.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.82D-15 for   2273    222.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.33D-15 for   2499.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.24D-11 for   2179   2135.
 E= -2902.27254420097    
 DIIS: error= 9.73D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.27254420097     IErMin= 1 ErrMin= 9.73D-03
 ErrMax= 9.73D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-01 BMatP= 3.98D-01
 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.73D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.494 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 GapD=    0.494 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.30D-02 MaxDP=1.56D+00              OVMax= 3.43D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.79D-03    CP:  8.01D-01
 E= -2902.32215351041     Delta-E=       -0.049609309433 Rises=F Damp=F
 DIIS: error= 6.46D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32215351041     IErMin= 2 ErrMin= 6.46D-04
 ErrMax= 6.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 3.98D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.46D-03
 Coeff-Com: -0.337D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.335D-01 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.54D-03 MaxDP=1.78D-01 DE=-4.96D-02 OVMax= 7.55D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.00D-04    CP:  7.77D-01  1.08D+00
 E= -2902.32376976041     Delta-E=       -0.001616250003 Rises=F Damp=F
 DIIS: error= 4.52D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32376976041     IErMin= 3 ErrMin= 4.52D-04
 ErrMax= 4.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 3.42D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03
 Coeff-Com: -0.163D-01 0.331D+00 0.685D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.162D-01 0.330D+00 0.687D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.84D-04 MaxDP=7.34D-02 DE=-1.62D-03 OVMax= 3.41D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.37D-04    CP:  7.70D-01  1.11D+00  8.07D-01
 E= -2902.32391171127     Delta-E=       -0.000141950864 Rises=F Damp=F
 DIIS: error= 4.19D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32391171127     IErMin= 4 ErrMin= 4.19D-04
 ErrMax= 4.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-04 BMatP= 1.25D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03
 Coeff-Com: -0.462D-03-0.993D-01 0.447D+00 0.653D+00
 Coeff-En:   0.000D+00 0.000D+00 0.214D+00 0.786D+00
 Coeff:     -0.460D-03-0.989D-01 0.446D+00 0.653D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=2.06D-02 DE=-1.42D-04 OVMax= 1.95D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.93D-05    CP:  7.72D-01  1.11D+00  9.90D-01  6.37D-01
 E= -2902.32400722268     Delta-E=       -0.000095511410 Rises=F Damp=F
 DIIS: error= 6.54D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32400722268     IErMin= 5 ErrMin= 6.54D-05
 ErrMax= 6.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 7.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.592D-03-0.671D-01 0.193D+00 0.319D+00 0.554D+00
 Coeff:      0.592D-03-0.671D-01 0.193D+00 0.319D+00 0.554D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.51D-05 MaxDP=8.24D-03 DE=-9.55D-05 OVMax= 5.67D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.86D-05    CP:  7.71D-01  1.11D+00  9.96D-01  7.08D-01  7.36D-01
 E= -2902.32401454621     Delta-E=       -0.000007323528 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32401454621     IErMin= 6 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 3.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-03-0.374D-02-0.137D-01-0.125D-01 0.159D+00 0.871D+00
 Coeff:      0.218D-03-0.374D-02-0.137D-01-0.125D-01 0.159D+00 0.871D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=6.79D-04 DE=-7.32D-06 OVMax= 8.03D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  7.71D-01  1.11D+00  1.00D+00  7.01D-01  7.97D-01
                    CP:  1.29D+00
 E= -2902.32401796430     Delta-E=       -0.000003418092 Rises=F Damp=F
 DIIS: error= 3.86D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32401796430     IErMin= 7 ErrMin= 3.86D-05
 ErrMax= 3.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 3.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.608D-04 0.160D-01-0.563D-01-0.847D-01-0.975D-01 0.352D+00
 Coeff-Com:  0.870D+00
 Coeff:     -0.608D-04 0.160D-01-0.563D-01-0.847D-01-0.975D-01 0.352D+00
 Coeff:      0.870D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=8.40D-04 DE=-3.42D-06 OVMax= 8.51D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.24D-06    CP:  7.71D-01  1.11D+00  9.95D-01  7.12D-01  8.46D-01
                    CP:  1.62D+00  1.49D+00
 E= -2902.32402060775     Delta-E=       -0.000002643445 Rises=F Damp=F
 DIIS: error= 3.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32402060775     IErMin= 8 ErrMin= 3.32D-05
 ErrMax= 3.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.872D-04 0.413D-02-0.504D-02-0.845D-02-0.701D-01-0.223D+00
 Coeff-Com:  0.112D+00 0.119D+01
 Coeff:     -0.872D-04 0.413D-02-0.504D-02-0.845D-02-0.701D-01-0.223D+00
 Coeff:      0.112D+00 0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=1.34D-03 DE=-2.64D-06 OVMax= 1.02D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.25D-06    CP:  7.71D-01  1.11D+00  9.89D-01  7.12D-01  8.62D-01
                    CP:  1.92D+00  2.18D+00  2.27D+00
 E= -2902.32402309945     Delta-E=       -0.000002491698 Rises=F Damp=F
 DIIS: error= 2.62D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32402309945     IErMin= 9 ErrMin= 2.62D-05
 ErrMax= 2.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 1.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-04-0.172D-01 0.641D-01 0.940D-01 0.940D-01-0.513D+00
 Coeff-Com: -0.986D+00 0.442D+00 0.182D+01
 Coeff:      0.365D-04-0.172D-01 0.641D-01 0.940D-01 0.940D-01-0.513D+00
 Coeff:     -0.986D+00 0.442D+00 0.182D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.89D-05 MaxDP=2.22D-03 DE=-2.49D-06 OVMax= 2.17D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.63D-05    CP:  7.71D-01  1.11D+00  9.79D-01  7.18D-01  8.79D-01
                    CP:  2.45D+00  3.00D+00  3.00D+00  2.43D+00
 E= -2902.32402658433     Delta-E=       -0.000003484884 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32402658433     IErMin=10 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 6.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.673D-04-0.924D-02 0.274D-01 0.397D-01 0.832D-01-0.634D-01
 Coeff-Com: -0.448D+00-0.574D+00 0.725D+00 0.122D+01
 Coeff:      0.673D-04-0.924D-02 0.274D-01 0.397D-01 0.832D-01-0.634D-01
 Coeff:     -0.448D+00-0.574D+00 0.725D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.24D-05 MaxDP=1.79D-03 DE=-3.48D-06 OVMax= 1.63D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.17D-06    CP:  7.71D-01  1.11D+00  9.73D-01  7.21D-01  8.92D-01
                    CP:  2.83D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2902.32402766543     Delta-E=       -0.000001081099 Rises=F Damp=F
 DIIS: error= 3.55D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32402766543     IErMin=11 ErrMin= 3.55D-06
 ErrMax= 3.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 2.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.896D-05 0.120D-02-0.617D-02-0.922D-02 0.877D-03 0.857D-01
 Coeff-Com:  0.888D-01-0.221D+00-0.192D+00 0.285D+00 0.966D+00
 Coeff:      0.896D-05 0.120D-02-0.617D-02-0.922D-02 0.877D-03 0.857D-01
 Coeff:      0.888D-01-0.221D+00-0.192D+00 0.285D+00 0.966D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.17D-06 MaxDP=4.07D-04 DE=-1.08D-06 OVMax= 3.58D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  7.71D-01  1.11D+00  9.71D-01  7.23D-01  9.05D-01
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.21D+00
 E= -2902.32402772866     Delta-E=       -0.000000063228 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32402772866     IErMin=12 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 2.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-05 0.147D-02-0.495D-02-0.782D-02-0.835D-02 0.321D-01
 Coeff-Com:  0.835D-01-0.138D-02-0.146D+00-0.599D-01 0.306D+00 0.806D+00
 Coeff:     -0.534D-05 0.147D-02-0.495D-02-0.782D-02-0.835D-02 0.321D-01
 Coeff:      0.835D-01-0.138D-02-0.146D+00-0.599D-01 0.306D+00 0.806D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.10D-07 MaxDP=5.89D-05 DE=-6.32D-08 OVMax= 4.64D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.94D-07    CP:  7.71D-01  1.11D+00  9.71D-01  7.22D-01  9.04D-01
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.27D+00  1.07D+00
 E= -2902.32402773389     Delta-E=       -0.000000005234 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32402773389     IErMin=13 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 5.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-05 0.251D-03-0.416D-03-0.109D-02-0.222D-02-0.580D-02
 Coeff-Com:  0.133D-01 0.367D-01-0.157D-01-0.674D-01-0.571D-01 0.261D+00
 Coeff-Com:  0.838D+00
 Coeff:     -0.307D-05 0.251D-03-0.416D-03-0.109D-02-0.222D-02-0.580D-02
 Coeff:      0.133D-01 0.367D-01-0.157D-01-0.674D-01-0.571D-01 0.261D+00
 Coeff:      0.838D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.54D-07 MaxDP=2.03D-05 DE=-5.23D-09 OVMax= 3.00D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  7.71D-01  1.11D+00  9.71D-01  7.22D-01  9.04D-01
                    CP:  2.95D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.28D+00  1.14D+00  1.34D+00
 E= -2902.32402773667     Delta-E=       -0.000000002777 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32402773667     IErMin=14 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 2.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05-0.651D-03 0.237D-02 0.344D-02 0.363D-02-0.187D-01
 Coeff-Com: -0.362D-01 0.133D-01 0.659D-01 0.794D-02-0.167D+00-0.305D+00
 Coeff-Com:  0.259D+00 0.117D+01
 Coeff:      0.165D-05-0.651D-03 0.237D-02 0.344D-02 0.363D-02-0.187D-01
 Coeff:     -0.362D-01 0.133D-01 0.659D-01 0.794D-02-0.167D+00-0.305D+00
 Coeff:      0.259D+00 0.117D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.00D-07 MaxDP=2.31D-05 DE=-2.78D-09 OVMax= 4.32D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  7.71D-01  1.11D+00  9.71D-01  7.22D-01  9.05D-01
                    CP:  2.95D+00  3.00D+00  3.00D+00  3.00D+00  2.51D+00
                    CP:  1.29D+00  1.24D+00  1.68D+00  1.97D+00
 E= -2902.32402773997     Delta-E=       -0.000000003297 Rises=F Damp=F
 DIIS: error= 8.75D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32402773997     IErMin=15 ErrMin= 8.75D-07
 ErrMax= 8.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-10 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-05-0.339D-03 0.871D-03 0.166D-02 0.249D-02-0.561D-03
 Coeff-Com: -0.185D-01-0.233D-01 0.281D-01 0.520D-01-0.699D-02-0.273D+00
 Coeff-Com: -0.525D+00 0.316D+00 0.145D+01
 Coeff:      0.255D-05-0.339D-03 0.871D-03 0.166D-02 0.249D-02-0.561D-03
 Coeff:     -0.185D-01-0.233D-01 0.281D-01 0.520D-01-0.699D-02-0.273D+00
 Coeff:     -0.525D+00 0.316D+00 0.145D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.38D-07 MaxDP=6.33D-05 DE=-3.30D-09 OVMax= 6.00D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  7.71D-01  1.11D+00  9.72D-01  7.22D-01  9.05D-01
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.29D+00  1.33D+00  2.07D+00  3.00D+00  2.07D+00
 E= -2902.32402774320     Delta-E=       -0.000000003237 Rises=F Damp=F
 DIIS: error= 5.70D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32402774320     IErMin=16 ErrMin= 5.70D-07
 ErrMax= 5.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 8.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.569D-06 0.499D-03-0.201D-02-0.259D-02-0.262D-02 0.187D-01
 Coeff-Com:  0.271D-01-0.234D-01-0.521D-01 0.145D-01 0.158D+00 0.185D+00
 Coeff-Com: -0.462D+00-0.106D+01 0.621D+00 0.158D+01
 Coeff:     -0.569D-06 0.499D-03-0.201D-02-0.259D-02-0.262D-02 0.187D-01
 Coeff:      0.271D-01-0.234D-01-0.521D-01 0.145D-01 0.158D+00 0.185D+00
 Coeff:     -0.462D+00-0.106D+01 0.621D+00 0.158D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.09D-07 MaxDP=1.02D-04 DE=-3.24D-09 OVMax= 8.23D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  7.71D-01  1.11D+00  9.72D-01  7.23D-01  9.04D-01
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.30D+00  1.44D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00
 E= -2902.32402774547     Delta-E=       -0.000000002269 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.32402774547     IErMin=17 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.955D-06 0.281D-03-0.102D-02-0.135D-02-0.182D-02 0.761D-02
 Coeff-Com:  0.143D-01-0.234D-02-0.265D-01-0.802D-02 0.588D-01 0.138D+00
 Coeff-Com: -0.219D-01-0.459D+00-0.158D+00 0.558D+00 0.902D+00
 Coeff:     -0.955D-06 0.281D-03-0.102D-02-0.135D-02-0.182D-02 0.761D-02
 Coeff:      0.143D-01-0.234D-02-0.265D-01-0.802D-02 0.588D-01 0.138D+00
 Coeff:     -0.219D-01-0.459D+00-0.158D+00 0.558D+00 0.902D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.24D-07 MaxDP=4.35D-05 DE=-2.27D-09 OVMax= 2.45D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  7.71D-01  1.11D+00  9.72D-01  7.23D-01  9.04D-01
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.31D+00  1.47D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.31D+00
 E= -2902.32402774573     Delta-E=       -0.000000000258 Rises=F Damp=F
 DIIS: error= 7.51D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.32402774573     IErMin=18 ErrMin= 7.51D-08
 ErrMax= 7.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.637D-07-0.754D-04 0.311D-03 0.469D-03 0.187D-03-0.333D-02
 Coeff-Com: -0.490D-02 0.677D-02 0.873D-02-0.654D-02-0.326D-01-0.193D-01
 Coeff-Com:  0.135D+00 0.198D+00-0.226D+00-0.328D+00 0.220D+00 0.105D+01
 Coeff:     -0.637D-07-0.754D-04 0.311D-03 0.469D-03 0.187D-03-0.333D-02
 Coeff:     -0.490D-02 0.677D-02 0.873D-02-0.654D-02-0.326D-01-0.193D-01
 Coeff:      0.135D+00 0.198D+00-0.226D+00-0.328D+00 0.220D+00 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=2.30D-05 DE=-2.58D-10 OVMax= 9.45D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.01D-08    CP:  7.71D-01  1.11D+00  9.72D-01  7.23D-01  9.04D-01
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.30D+00  1.48D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.40D+00  1.55D+00
 E= -2902.32402774588     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 5.19D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.32402774588     IErMin=19 ErrMin= 5.19D-08
 ErrMax= 5.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-12 BMatP= 2.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-06-0.581D-04 0.212D-03 0.304D-03 0.317D-03-0.166D-02
 Coeff-Com: -0.322D-02 0.125D-02 0.572D-02 0.699D-03-0.144D-01-0.268D-01
 Coeff-Com:  0.206D-01 0.102D+00 0.385D-02-0.136D+00-0.145D+00 0.130D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.148D-06-0.581D-04 0.212D-03 0.304D-03 0.317D-03-0.166D-02
 Coeff:     -0.322D-02 0.125D-02 0.572D-02 0.699D-03-0.144D-01-0.268D-01
 Coeff:      0.206D-01 0.102D+00 0.385D-02-0.136D+00-0.145D+00 0.130D+00
 Coeff:      0.106D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.86D-08 MaxDP=5.26D-06 DE=-1.45D-10 OVMax= 2.95D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  7.71D-01  1.11D+00  9.72D-01  7.23D-01  9.04D-01
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.31D+00  1.48D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00  1.71D+00  1.37D+00
 E= -2902.32402774587     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 4.35D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.32402774588     IErMin=20 ErrMin= 4.35D-08
 ErrMax= 4.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 4.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-07 0.141D-04-0.605D-04-0.858D-04-0.370D-04 0.681D-03
 Coeff-Com:  0.886D-03-0.136D-02-0.165D-02 0.142D-02 0.625D-02 0.310D-02
 Coeff-Com: -0.284D-01-0.397D-01 0.507D-01 0.677D-01-0.600D-01-0.226D+00
 Coeff-Com:  0.634D-01 0.116D+01
 Coeff:      0.181D-07 0.141D-04-0.605D-04-0.858D-04-0.370D-04 0.681D-03
 Coeff:      0.886D-03-0.136D-02-0.165D-02 0.142D-02 0.625D-02 0.310D-02
 Coeff:     -0.284D-01-0.397D-01 0.507D-01 0.677D-01-0.600D-01-0.226D+00
 Coeff:      0.634D-01 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=1.44D-06 DE= 9.09D-12 OVMax= 1.52D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.32402774608     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 3.62D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32402774608     IErMin=20 ErrMin= 3.62D-08
 ErrMax= 3.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 2.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-04-0.875D-04-0.128D-03-0.121D-03 0.713D-03 0.134D-02
 Coeff-Com: -0.582D-03-0.248D-02-0.108D-03 0.636D-02 0.111D-01-0.111D-01
 Coeff-Com: -0.450D-01 0.369D-02 0.603D-01 0.548D-01-0.709D-01-0.444D+00
 Coeff-Com:  0.115D+00 0.132D+01
 Coeff:      0.236D-04-0.875D-04-0.128D-03-0.121D-03 0.713D-03 0.134D-02
 Coeff:     -0.582D-03-0.248D-02-0.108D-03 0.636D-02 0.111D-01-0.111D-01
 Coeff:     -0.450D-01 0.369D-02 0.603D-01 0.548D-01-0.709D-01-0.444D+00
 Coeff:      0.115D+00 0.132D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=2.41D-06 DE=-2.16D-10 OVMax= 1.48D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.76D-08    CP:  1.00D+00
 E= -2902.32402774612     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32402774612     IErMin=20 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-13 BMatP= 1.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-04 0.534D-05-0.271D-04-0.323D-03-0.118D-03 0.110D-02
 Coeff-Com:  0.320D-03-0.153D-02-0.310D-02 0.179D-02 0.233D-01 0.208D-01
 Coeff-Com: -0.458D-01-0.459D-01 0.712D-01 0.201D+00-0.148D+00-0.113D+01
 Coeff-Com:  0.164D+00 0.189D+01
 Coeff:      0.107D-04 0.534D-05-0.271D-04-0.323D-03-0.118D-03 0.110D-02
 Coeff:      0.320D-03-0.153D-02-0.310D-02 0.179D-02 0.233D-01 0.208D-01
 Coeff:     -0.458D-01-0.459D-01 0.712D-01 0.201D+00-0.148D+00-0.113D+01
 Coeff:      0.164D+00 0.189D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.22D-08 MaxDP=5.50D-06 DE=-3.82D-11 OVMax= 2.62D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.72D-08    CP:  1.00D+00  2.52D+00
 E= -2902.32402774610     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.32402774612     IErMin=20 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 8.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.900D-06-0.993D-05-0.587D-04-0.269D-04 0.202D-03 0.119D-03
 Coeff-Com: -0.272D-03-0.928D-03-0.965D-03 0.536D-02 0.102D-01-0.774D-02
 Coeff-Com: -0.196D-01 0.933D-06 0.580D-01 0.118D+00-0.295D+00-0.498D+00
 Coeff-Com:  0.429D+00 0.120D+01
 Coeff:     -0.900D-06-0.993D-05-0.587D-04-0.269D-04 0.202D-03 0.119D-03
 Coeff:     -0.272D-03-0.928D-03-0.965D-03 0.536D-02 0.102D-01-0.774D-02
 Coeff:     -0.196D-01 0.933D-06 0.580D-01 0.118D+00-0.295D+00-0.498D+00
 Coeff:      0.429D+00 0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.16D-08 MaxDP=3.39D-06 DE= 1.55D-11 OVMax= 1.52D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00  3.00D+00  1.98D+00
 E= -2902.32402774604     Delta-E=        0.000000000066 Rises=F Damp=F
 DIIS: error= 6.17D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.32402774612     IErMin=20 ErrMin= 6.17D-09
 ErrMax= 6.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-14 BMatP= 2.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D-06 0.267D-04-0.281D-04-0.140D-03 0.682D-04 0.231D-03
 Coeff-Com:  0.382D-04-0.111D-02-0.258D-02 0.145D-02 0.851D-02 0.445D-03
 Coeff-Com: -0.254D-01-0.382D-01 0.106D+00 0.219D+00-0.240D+00-0.453D+00
 Coeff-Com:  0.459D+00 0.965D+00
 Coeff:      0.641D-06 0.267D-04-0.281D-04-0.140D-03 0.682D-04 0.231D-03
 Coeff:      0.382D-04-0.111D-02-0.258D-02 0.145D-02 0.851D-02 0.445D-03
 Coeff:     -0.254D-01-0.382D-01 0.106D+00 0.219D+00-0.240D+00-0.453D+00
 Coeff:      0.459D+00 0.965D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=1.07D-06 DE= 6.64D-11 OVMax= 7.50D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.62D-09    CP:  1.00D+00  3.00D+00  2.41D+00  1.74D+00
 E= -2902.32402774604     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.40D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.32402774612     IErMin=20 ErrMin= 2.40D-09
 ErrMax= 2.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 9.78D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-04-0.909D-06-0.834D-04-0.310D-04 0.120D-03 0.286D-03
 Coeff-Com: -0.233D-04-0.259D-02-0.362D-02 0.414D-02 0.708D-02-0.262D-02
 Coeff-Com: -0.177D-01 0.586D-03 0.108D+00 0.505D-01-0.198D+00-0.176D+00
 Coeff-Com:  0.179D+00 0.105D+01
 Coeff:      0.355D-04-0.909D-06-0.834D-04-0.310D-04 0.120D-03 0.286D-03
 Coeff:     -0.233D-04-0.259D-02-0.362D-02 0.414D-02 0.708D-02-0.262D-02
 Coeff:     -0.177D-01 0.586D-03 0.108D+00 0.505D-01-0.198D+00-0.176D+00
 Coeff:      0.179D+00 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.42D-09 MaxDP=6.45D-07 DE=-1.82D-12 OVMax= 2.36D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32402775     A.U. after   25 cycles
            NFock= 25  Conv=0.54D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892822460876D+03 PE=-1.123432834701D+04 EE= 3.253467038949D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Mar  8 17:17:08 2022, MaxMem=  1073741824 cpu:      6207.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.91892954D+02


 **** Warning!!: The largest beta MO coefficient is  0.92576839D+02

 Leave Link  801 at Tue Mar  8 17:17:08 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Tue Mar  8 17:17:09 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Mar  8 17:17:09 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     239
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Mar  8 17:53:15 2022, MaxMem=  1073741824 cpu:      8660.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.54D+02 2.63D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.33D+01 7.82D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.11D-01 9.05D-02.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.93D-03 4.94D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.82D-05 6.74D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.68D-07 4.33D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.38D-09 3.92D-06.
     41 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.50D-11 3.26D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.76D-13 2.13D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 7.00D-15 3.82D-09.
      2 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 9.17D-15 6.20D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   805 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Mar  8 20:30:38 2022, MaxMem=  1073741824 cpu:     37767.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     239
 Leave Link  701 at Tue Mar  8 20:31:20 2022, MaxMem=  1073741824 cpu:       163.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  8 20:31:20 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  8 20:57:18 2022, MaxMem=  1073741824 cpu:      6228.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.58508105D+00 1.96035707D+00 1.69982652D+00
 Polarizability= 2.28394527D+02-6.84191653D-01 1.94754997D+02
                -4.46034208D+00 3.24909478D+00 1.90398504D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000372597    0.000312909    0.000270699
      2        6          -0.000228174   -0.000012571    0.000263265
      3        6          -0.000337927   -0.000118943   -0.000205462
      4        1          -0.001425178   -0.000673620   -0.000169851
      5        1          -0.000139173   -0.000034341   -0.000028017
      6        6           0.000197208   -0.000016568    0.000009241
      7        1          -0.000147404   -0.000006600    0.000070873
      8        1           0.000022408    0.000049282   -0.000083547
      9        7          -0.000565087    0.000127574    0.000346708
     10        1           0.000117133    0.000010402   -0.000097661
     11        1           0.000291364    0.000272504    0.000294495
     12        1          -0.000075708   -0.000017806   -0.000052972
     13        6           0.001069039   -0.000300506   -0.000019351
     14        1           0.000129933    0.000212864    0.000235008
     15        8          -0.000652470   -0.000590207   -0.000084192
     16        8           0.000044270    0.000062480   -0.000181481
     17        1          -0.000186571   -0.000116495    0.000051150
     18        6          -0.000198363    0.000228327    0.000056217
     19        6           0.000111071   -0.000051831   -0.000060173
     20        6           0.000086352   -0.000078313    0.000074119
     21        1          -0.000070028   -0.000002562    0.000027342
     22        1           0.000033871    0.000061200    0.000028495
     23        6           0.000112242   -0.000053224   -0.000041128
     24        1          -0.000222896    0.000014749    0.000274576
     25        1          -0.000160178   -0.000142244    0.000040804
     26        6           0.000468791   -0.000027007   -0.000137837
     27        7           0.000360590    0.000214989    0.000059814
     28        1           0.000006406   -0.000082505   -0.000014853
     29        1           0.000109020   -0.000129038   -0.000021659
     30        1           0.000051731    0.000042141   -0.000134880
     31        8           0.000889214    0.000301030   -0.000040985
     32        8          -0.000094982    0.000018877   -0.000092840
     33        1           0.000126683    0.000152610   -0.000204015
     34       29          -0.000055038    0.000359240   -0.000528392
     35       17          -0.000031776    0.000116895   -0.000099930
     36        1          -0.000008970   -0.000103691    0.000196420
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001425178 RMS     0.000279682
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Tue Mar  8 20:57:18 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002289968 RMS     0.000430409
 Search for a local minimum.
 Step number   2 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43041D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.23D-04 DEPred=-1.00D-03 R= 7.20D-01
 TightC=F SS=  1.41D+00  RLast= 3.81D-01 DXNew= 5.0454D-01 1.1421D+00
 Trust test= 7.20D-01 RLast= 3.81D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
     Eigenvalues ---    0.00044   0.00052   0.00362   0.00401   0.00467
     Eigenvalues ---    0.00542   0.00737   0.01074   0.01330   0.01376
     Eigenvalues ---    0.01537   0.01753   0.01837   0.01924   0.02030
     Eigenvalues ---    0.02656   0.02880   0.03441   0.03604   0.03753
     Eigenvalues ---    0.03858   0.04139   0.04199   0.04261   0.04308
     Eigenvalues ---    0.04358   0.04479   0.04525   0.04598   0.04681
     Eigenvalues ---    0.04753   0.04980   0.05090   0.05243   0.05498
     Eigenvalues ---    0.05572   0.05640   0.05897   0.06221   0.06449
     Eigenvalues ---    0.06531   0.06561   0.06586   0.06753   0.07038
     Eigenvalues ---    0.07129   0.07284   0.08107   0.08678   0.08934
     Eigenvalues ---    0.09303   0.09624   0.09729   0.10260   0.10454
     Eigenvalues ---    0.11476   0.12530   0.15425   0.17805   0.17843
     Eigenvalues ---    0.18025   0.20197   0.21541   0.22263   0.23817
     Eigenvalues ---    0.23990   0.24758   0.24948   0.25568   0.25747
     Eigenvalues ---    0.25853   0.26300   0.28732   0.29989   0.30050
     Eigenvalues ---    0.31209   0.32129   0.32254   0.34669   0.35380
     Eigenvalues ---    0.35704   0.35721   0.36010   0.36012   0.36145
     Eigenvalues ---    0.36408   0.36534   0.36654   0.36695   0.36795
     Eigenvalues ---    0.37186   0.37265   0.37289   0.41138   0.45845
     Eigenvalues ---    0.47293   0.51391   0.52956   0.55815   0.56039
     Eigenvalues ---    0.81678   0.91218
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-1.17621747D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  7.23D-04 SmlDif=  1.00D-05
 RMS Error=  0.1886305054D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90798    0.09202
 Iteration  1 RMS(Cart)=  0.14739043 RMS(Int)=  0.00889457
 Iteration  2 RMS(Cart)=  0.01272651 RMS(Int)=  0.00128194
 Iteration  3 RMS(Cart)=  0.00008144 RMS(Int)=  0.00128025
 Iteration  4 RMS(Cart)=  0.00000006 RMS(Int)=  0.00128025
 ITry= 1 IFail=0 DXMaxC= 7.54D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86311   0.00000   0.00002   0.00077   0.00300   2.86611
    R2        2.88651  -0.00031   0.00001  -0.00794  -0.00620   2.88031
    R3        2.05292  -0.00140  -0.00002   0.00011   0.00009   2.05300
    R4        2.04819   0.00008   0.00001   0.00034   0.00035   2.04854
    R5        2.81740   0.00052  -0.00012   0.00916   0.00859   2.82599
    R6        2.05331  -0.00005   0.00004  -0.00224  -0.00220   2.05111
    R7        2.04458   0.00004  -0.00007   0.00092   0.00085   2.04543
    R8        2.93405   0.00028   0.00016  -0.01215  -0.01302   2.92102
    R9        2.04901   0.00005   0.00000   0.00037   0.00037   2.04938
   R10        2.04831  -0.00002   0.00000   0.00103   0.00103   2.04934
   R11        2.79867   0.00009  -0.00007   0.00173  -0.00316   2.79551
   R12        2.84670  -0.00010   0.00004   0.00470   0.00470   2.85140
   R13        2.05259  -0.00019  -0.00005  -0.00029  -0.00034   2.05225
   R14        1.90823   0.00006  -0.00002  -0.00203  -0.00205   1.90618
   R15        3.84990   0.00141   0.00026  -0.00175  -0.00305   3.84686
   R16        2.30696  -0.00059   0.00000  -0.00087   0.00113   2.30809
   R17        2.46152  -0.00002   0.00005   0.00040   0.00045   2.46198
   R18        3.85395  -0.00055  -0.00134  -0.01627  -0.01555   3.83840
   R19        1.81521   0.00020   0.00007   0.00066   0.00073   1.81594
   R20        2.91744   0.00009   0.00024  -0.00074  -0.00050   2.91694
   R21        2.79920   0.00008  -0.00011  -0.00048  -0.00058   2.79862
   R22        2.04711   0.00007  -0.00002   0.00055   0.00054   2.04765
   R23        2.04561  -0.00015  -0.00005  -0.00012  -0.00017   2.04544
   R24        2.91964  -0.00012   0.00005   0.00062   0.00066   2.92031
   R25        2.04833  -0.00002   0.00000   0.00008   0.00008   2.04841
   R26        2.04872  -0.00001   0.00001  -0.00020  -0.00019   2.04853
   R27        2.88732  -0.00045  -0.00019   0.00030   0.00011   2.88743
   R28        2.05269   0.00025   0.00005  -0.00013  -0.00008   2.05260
   R29        2.04937  -0.00002   0.00003  -0.00077  -0.00074   2.04863
   R30        2.84839  -0.00130   0.00001  -0.00023  -0.00022   2.84817
   R31        2.78109   0.00081  -0.00011   0.00112   0.00102   2.78211
   R32        2.05996  -0.00005  -0.00001  -0.00035  -0.00036   2.05960
   R33        2.28715  -0.00088   0.00018  -0.00015   0.00003   2.28718
   R34        2.48337  -0.00029  -0.00002   0.00056   0.00053   2.48391
   R35        1.91696  -0.00007  -0.00002  -0.00061  -0.00063   1.91633
   R36        3.80180   0.00158   0.00059   0.00306   0.00365   3.80545
   R37        1.81293   0.00015   0.00003   0.00026   0.00029   1.81322
   R38        4.29897  -0.00003   0.00170  -0.00220  -0.00050   4.29847
    A1        1.79583  -0.00035   0.00026  -0.00629  -0.00690   1.78892
    A2        1.92125   0.00020   0.00068   0.00612   0.00650   1.92775
    A3        1.95718   0.00018  -0.00013  -0.00429  -0.00362   1.95356
    A4        1.93716   0.00010  -0.00014   0.00556   0.00488   1.94204
    A5        1.95722   0.00012  -0.00002   0.00234   0.00333   1.96056
    A6        1.89439  -0.00023  -0.00059  -0.00315  -0.00388   1.89051
    A7        1.79823   0.00078   0.00011   0.01362   0.00893   1.80716
    A8        1.93715  -0.00041  -0.00008  -0.00289  -0.00143   1.93572
    A9        2.00271  -0.00006  -0.00004  -0.00770  -0.00674   1.99597
   A10        1.90861  -0.00040  -0.00003  -0.00299  -0.00241   1.90620
   A11        1.91521  -0.00018  -0.00017   0.00030   0.00254   1.91775
   A12        1.89868   0.00025   0.00020   0.00023  -0.00042   1.89827
   A13        1.81510   0.00033   0.00015  -0.00954  -0.01551   1.79958
   A14        1.97008  -0.00014  -0.00021   0.00783   0.00930   1.97939
   A15        1.93594  -0.00002  -0.00006  -0.00495  -0.00323   1.93271
   A16        1.96431   0.00022   0.00028   0.00630   0.00915   1.97346
   A17        1.89675  -0.00043  -0.00017  -0.00177  -0.00086   1.89589
   A18        1.88098   0.00003   0.00000   0.00151   0.00046   1.88144
   A19        1.85195   0.00026   0.00005   0.00402  -0.00076   1.85119
   A20        1.95531   0.00090   0.00063   0.01189   0.01722   1.97253
   A21        1.93661  -0.00071  -0.00028   0.00462   0.00512   1.94173
   A22        1.90295  -0.00054  -0.00018  -0.00136  -0.00347   1.89948
   A23        1.93177   0.00027  -0.00011   0.00075   0.00269   1.93447
   A24        1.88546  -0.00016  -0.00011  -0.01937  -0.02035   1.86511
   A25        1.87067  -0.00067  -0.00005   0.01818   0.01442   1.88508
   A26        1.91461  -0.00004   0.00002  -0.00531  -0.00484   1.90977
   A27        1.99521   0.00112   0.00187  -0.03379  -0.02713   1.96809
   A28        1.91747   0.00022  -0.00003  -0.00337  -0.00166   1.91580
   A29        1.95292   0.00010  -0.00012   0.01075   0.00791   1.96082
   A30        1.81244  -0.00071  -0.00177   0.01302   0.01088   1.82332
   A31        2.12764   0.00055  -0.00006   0.00493   0.00164   2.12929
   A32        2.08370  -0.00055   0.00014  -0.00302  -0.00137   2.08232
   A33        2.07166   0.00001  -0.00007  -0.00152  -0.00009   2.07157
   A34        2.00445   0.00032   0.00022   0.00436   0.00311   2.00756
   A35        1.98716  -0.00015   0.00036   0.00112   0.00147   1.98863
   A36        1.84032   0.00022  -0.00013  -0.00163  -0.00179   1.83853
   A37        1.94780   0.00009   0.00003   0.00077   0.00081   1.94861
   A38        1.98704  -0.00024  -0.00007  -0.00065  -0.00072   1.98632
   A39        1.87940  -0.00004   0.00009   0.00074   0.00084   1.88024
   A40        1.90769  -0.00006   0.00001   0.00057   0.00059   1.90828
   A41        1.89784   0.00004   0.00008   0.00025   0.00032   1.89816
   A42        1.84206   0.00004   0.00002   0.00011   0.00009   1.84215
   A43        1.94481  -0.00006   0.00005  -0.00215  -0.00209   1.94273
   A44        1.92544   0.00004  -0.00004   0.00217   0.00213   1.92757
   A45        1.93151   0.00004   0.00009  -0.00214  -0.00204   1.92947
   A46        1.94175  -0.00006  -0.00014   0.00210   0.00197   1.94371
   A47        1.87919   0.00001   0.00002  -0.00006  -0.00005   1.87915
   A48        1.78725  -0.00010  -0.00036   0.00286   0.00246   1.78971
   A49        1.93258   0.00031   0.00016   0.00024   0.00041   1.93299
   A50        1.95859  -0.00005   0.00006  -0.00001   0.00006   1.95865
   A51        1.92969  -0.00011  -0.00002  -0.00132  -0.00134   1.92835
   A52        1.96465  -0.00007   0.00000  -0.00106  -0.00105   1.96360
   A53        1.89042   0.00001   0.00016  -0.00060  -0.00045   1.88997
   A54        2.11779  -0.00086   0.00057  -0.00361  -0.00302   2.11477
   A55        1.82563   0.00032  -0.00011   0.00004  -0.00008   1.82555
   A56        1.90982   0.00007  -0.00018   0.00218   0.00199   1.91182
   A57        1.89611   0.00044   0.00034   0.00166   0.00200   1.89811
   A58        1.83836   0.00017  -0.00053  -0.00097  -0.00151   1.83686
   A59        1.86327  -0.00008  -0.00015   0.00130   0.00115   1.86443
   A60        2.10263  -0.00003   0.00009   0.00126   0.00135   2.10397
   A61        2.08306  -0.00044  -0.00004  -0.00088  -0.00092   2.08215
   A62        2.09642   0.00047  -0.00007  -0.00050  -0.00057   2.09586
   A63        1.80210  -0.00060  -0.00005   0.00052   0.00045   1.80256
   A64        1.86878   0.00007  -0.00026  -0.00301  -0.00325   1.86552
   A65        2.18552  -0.00068   0.00115   0.00770   0.00886   2.19439
   A66        1.87487   0.00000  -0.00018   0.00017  -0.00001   1.87486
   A67        1.93213   0.00130  -0.00077  -0.00134  -0.00213   1.93000
   A68        1.78330  -0.00004  -0.00004  -0.00496  -0.00499   1.77831
   A69        1.97648  -0.00045   0.00003   0.00249   0.00252   1.97900
   A70        1.42500  -0.00038   0.00011   0.00342   0.00047   1.42547
   A71        1.65186   0.00022  -0.00282   0.00278   0.00180   1.65366
   A72        1.54732  -0.00010   0.00084   0.00886   0.01100   1.55831
   A73        2.81315  -0.00016   0.00477  -0.02253  -0.01727   2.79589
   A74        1.68316  -0.00047  -0.00256   0.00845   0.00546   1.68862
   A75        2.97232  -0.00048   0.00095   0.01228   0.01147   2.98378
   A76        3.03714   0.00229   0.01616  -0.06984  -0.05294   2.98419
    D1        0.71996  -0.00030  -0.00065  -0.01776  -0.02029   0.69967
    D2       -1.32113  -0.00008  -0.00065  -0.02044  -0.02174  -1.34287
    D3        2.80089  -0.00004  -0.00082  -0.01247  -0.01488   2.78601
    D4       -1.34573  -0.00032  -0.00095  -0.02361  -0.02518  -1.37091
    D5        2.89635  -0.00010  -0.00094  -0.02629  -0.02662   2.86973
    D6        0.73519  -0.00005  -0.00111  -0.01832  -0.01977   0.71542
    D7        2.82656  -0.00028  -0.00058  -0.02098  -0.02231   2.80425
    D8        0.78546  -0.00006  -0.00057  -0.02365  -0.02376   0.76171
    D9       -1.37570  -0.00002  -0.00074  -0.01568  -0.01690  -1.39260
   D10       -0.56739   0.00041   0.00148  -0.09647  -0.09354  -0.66093
   D11       -2.70162   0.00001   0.00115  -0.10230  -0.09967  -2.80129
   D12        1.46861   0.00008   0.00134  -0.10615  -0.10446   1.36415
   D13        1.48712   0.00050   0.00235  -0.09027  -0.08756   1.39956
   D14       -0.64711   0.00009   0.00202  -0.09610  -0.09369  -0.74080
   D15       -2.76007   0.00016   0.00221  -0.09994  -0.09847  -2.85855
   D16       -2.67395   0.00035   0.00148  -0.08871  -0.08671  -2.76067
   D17        1.47500  -0.00005   0.00116  -0.09454  -0.09284   1.38216
   D18       -0.63796   0.00002   0.00134  -0.09839  -0.09763  -0.73559
   D19       -0.60207   0.00030  -0.00044   0.13141   0.13196  -0.47011
   D20       -2.68317   0.00045  -0.00038   0.12779   0.12824  -2.55493
   D21        1.57283   0.00068   0.00068   0.13596   0.13431   1.70715
   D22        1.45915   0.00006  -0.00049   0.13384   0.13389   1.59304
   D23       -0.62195   0.00021  -0.00043   0.13022   0.13017  -0.49178
   D24       -2.64913   0.00044   0.00063   0.13839   0.13624  -2.51289
   D25       -2.74271   0.00002  -0.00036   0.13250   0.13344  -2.60927
   D26        1.45937   0.00017  -0.00030   0.12887   0.12972   1.58909
   D27       -0.56781   0.00040   0.00075   0.13705   0.13580  -0.43201
   D28        0.20751  -0.00007  -0.00173   0.17506   0.17265   0.38015
   D29       -1.86738  -0.00008  -0.00190   0.16763   0.16772  -1.69966
   D30        2.30687   0.00001  -0.00200   0.18100   0.17831   2.48518
   D31        2.34555   0.00010  -0.00173   0.18191   0.17893   2.52448
   D32        0.27066   0.00009  -0.00189   0.17448   0.17400   0.44466
   D33       -1.83827   0.00018  -0.00199   0.18786   0.18459  -1.65368
   D34       -1.85567  -0.00002  -0.00167   0.18652   0.18464  -1.67103
   D35        2.35262  -0.00002  -0.00183   0.17910   0.17972   2.53234
   D36        0.24369   0.00007  -0.00193   0.19247   0.19031   0.43400
   D37        0.24226  -0.00025   0.00135  -0.18999  -0.18863   0.05364
   D38        2.32152  -0.00057   0.00133  -0.18758  -0.18688   2.13464
   D39       -1.95809  -0.00125  -0.00092  -0.16740  -0.16986  -2.12795
   D40        2.35131   0.00068   0.00203  -0.17429  -0.17047   2.18084
   D41       -1.85262   0.00036   0.00201  -0.17187  -0.16873  -2.02134
   D42        0.15096  -0.00032  -0.00024  -0.15170  -0.15170  -0.00075
   D43       -1.86024   0.00031   0.00172  -0.19842  -0.19585  -2.05609
   D44        0.21902  -0.00001   0.00170  -0.19601  -0.19411   0.02491
   D45        2.22259  -0.00069  -0.00055  -0.17584  -0.17709   2.04551
   D46        1.90188   0.00092  -0.00079   0.10583   0.10189   2.00377
   D47       -1.21864   0.00039  -0.00134   0.08385   0.07933  -1.13932
   D48       -0.14264   0.00041  -0.00111   0.09466   0.09473  -0.04792
   D49        3.02002  -0.00012  -0.00166   0.07268   0.07216   3.09218
   D50       -2.24302   0.00049  -0.00080   0.10598   0.10521  -2.13781
   D51        0.91964  -0.00004  -0.00136   0.08400   0.08265   1.00229
   D52       -2.23505   0.00008  -0.00045   0.12237   0.12536  -2.10969
   D53        1.23070   0.00023  -0.00623   0.14673   0.14352   1.37422
   D54       -0.10453   0.00011   0.00082   0.12946   0.13010   0.02557
   D55       -2.92196   0.00025  -0.00495   0.15382   0.14826  -2.77370
   D56        1.96257   0.00000  -0.00030   0.13850   0.13869   2.10126
   D57       -0.85486   0.00014  -0.00607   0.16286   0.15685  -0.69801
   D58        0.05751  -0.00030   0.00187   0.01484   0.01464   0.07214
   D59       -3.10502   0.00021   0.00242   0.03666   0.03705  -3.06796
   D60       -0.04287   0.00032  -0.00034   0.02686   0.02649  -0.01638
   D61        3.11911  -0.00020  -0.00088   0.00550   0.00465   3.12377
   D62        0.02954   0.00011  -0.00149  -0.08313  -0.08317  -0.05362
   D63       -3.00759  -0.00218  -0.01765  -0.01330  -0.03022  -3.03781
   D64        1.42225  -0.00023  -0.01572  -0.04877  -0.06526   1.35700
   D65        0.21433   0.00014  -0.00105   0.01648   0.01541   0.22974
   D66       -1.88320   0.00010  -0.00121   0.02017   0.01896  -1.86423
   D67        2.31360   0.00011  -0.00124   0.02021   0.01897   2.33257
   D68       -1.82132   0.00002  -0.00110   0.01615   0.01505  -1.80627
   D69        2.36434  -0.00002  -0.00125   0.01985   0.01860   2.38295
   D70        0.27795  -0.00001  -0.00128   0.01989   0.01861   0.29656
   D71        2.30535   0.00008  -0.00117   0.01572   0.01454   2.31989
   D72        0.20782   0.00004  -0.00133   0.01941   0.01809   0.22591
   D73       -1.87857   0.00005  -0.00135   0.01945   0.01809  -1.86048
   D74       -0.60661   0.00007   0.00029  -0.00951  -0.00921  -0.61583
   D75        1.36929  -0.00016  -0.00004  -0.01026  -0.01029   1.35900
   D76       -2.83456  -0.00065   0.00052  -0.01457  -0.01406  -2.84862
   D77        1.47505   0.00027   0.00030  -0.00910  -0.00879   1.46625
   D78       -2.83223   0.00004  -0.00002  -0.00984  -0.00987  -2.84210
   D79       -0.75290  -0.00045   0.00053  -0.01416  -0.01364  -0.76654
   D80       -2.74928   0.00025   0.00045  -0.00807  -0.00762  -2.75690
   D81       -0.77338   0.00002   0.00012  -0.00882  -0.00869  -0.78207
   D82        1.30596  -0.00047   0.00068  -0.01313  -0.01246   1.29349
   D83        0.24258   0.00007   0.00137  -0.01675  -0.01539   0.22719
   D84       -1.81495   0.00011   0.00152  -0.01688  -0.01536  -1.83031
   D85        2.35352  -0.00010   0.00117  -0.01628  -0.01511   2.33841
   D86        2.34882   0.00004   0.00149  -0.02044  -0.01895   2.32987
   D87        0.29129   0.00008   0.00165  -0.02057  -0.01892   0.27237
   D88       -1.82343  -0.00013   0.00130  -0.01996  -0.01867  -1.84210
   D89       -1.84596   0.00003   0.00149  -0.02056  -0.01908  -1.86503
   D90        2.37970   0.00007   0.00164  -0.02069  -0.01905   2.36065
   D91        0.26498  -0.00014   0.00129  -0.02008  -0.01880   0.24619
   D92       -2.77247  -0.00049  -0.00205   0.01243   0.01038  -2.76209
   D93       -0.62490  -0.00020  -0.00128   0.01219   0.01091  -0.61399
   D94        1.36593  -0.00010  -0.00159   0.01467   0.01308   1.37901
   D95       -0.71289  -0.00023  -0.00207   0.01366   0.01158  -0.70130
   D96        1.43469   0.00006  -0.00130   0.01342   0.01212   1.44680
   D97       -2.85767   0.00016  -0.00161   0.01590   0.01429  -2.84338
   D98        1.40396  -0.00034  -0.00189   0.01122   0.00933   1.41328
   D99       -2.73165  -0.00005  -0.00112   0.01097   0.00986  -2.72179
   D100      -0.74083   0.00005  -0.00143   0.01346   0.01203  -0.72880
   D101       2.55478   0.00008   0.00113  -0.01998  -0.01885   2.53593
   D102      -0.63651   0.00021   0.00072  -0.02268  -0.02196  -0.65847
   D103       0.44077  -0.00012   0.00053  -0.01881  -0.01827   0.42250
   D104      -2.75052   0.00001   0.00013  -0.02151  -0.02137  -2.77190
   D105      -1.55026  -0.00031   0.00082  -0.02057  -0.01975  -1.57001
   D106       1.54163  -0.00018   0.00041  -0.02327  -0.02286   1.51877
   D107       0.77684   0.00010   0.00075  -0.00189  -0.00115   0.77569
   D108      -1.19463   0.00028   0.00113   0.00117   0.00229  -1.19234
   D109      -3.12824  -0.00030   0.00163   0.00753   0.00916  -3.11909
   D110       3.06194  -0.00046   0.00160  -0.00526  -0.00365   3.05828
   D111       1.09047  -0.00027   0.00198  -0.00219  -0.00021   1.09026
   D112      -0.84314  -0.00086   0.00249   0.00417   0.00665  -0.83649
   D113      -1.24661  -0.00009   0.00107  -0.00495  -0.00387  -1.25048
   D114       3.06511   0.00009   0.00145  -0.00188  -0.00043   3.06468
   D115       1.13150  -0.00049   0.00196   0.00448   0.00643   1.13793
   D116       0.06267  -0.00003   0.00001   0.00242   0.00243   0.06510
   D117      -3.12845   0.00009  -0.00039  -0.00022  -0.00061  -3.12905
   D118      -1.78913   0.00041  -0.00459   0.04835   0.04326  -1.74586
   D119       1.03544   0.00009  -0.00007   0.02973   0.03016   1.06560
   D120       2.32064   0.00052  -0.00474   0.04176   0.03652   2.35716
   D121      -1.13798   0.00020  -0.00022   0.02314   0.02342  -1.11456
   D122       0.32850   0.00001  -0.00420   0.04464   0.03993   0.36842
   D123      -3.13012  -0.00032   0.00032   0.02602   0.02682  -3.10330
         Item               Value     Threshold  Converged?
 Maximum Force            0.002290     0.000450     NO 
 RMS     Force            0.000430     0.000300     NO 
 Maximum Displacement     0.753912     0.001800     NO 
 RMS     Displacement     0.147487     0.001200     NO 
 Predicted change in Energy=-4.184252D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  8 20:57:18 2022, MaxMem=  1073741824 cpu:         1.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.898001   -1.198796    1.316978
      2          6           0       -2.362396   -1.757414    0.012604
      3          6           0       -3.793934   -0.059715    0.844784
      4          1           0       -2.083966   -0.829851    1.934634
      5          1           0       -3.444077   -1.944818    1.883017
      6          6           0       -3.008584    0.532858   -0.347438
      7          1           0       -4.006824    0.670035    1.618249
      8          1           0       -4.740963   -0.442006    0.480020
      9          7           0       -2.095573   -0.536078   -0.808070
     10          1           0       -3.111273   -2.365525   -0.484872
     11          1           0       -1.454456   -2.337740    0.114820
     12          1           0       -2.271956   -0.739988   -1.780075
     13          6           0       -2.190487    1.743745    0.028368
     14          1           0       -3.677607    0.840084   -1.145831
     15          8           0       -0.969926    1.739524   -0.016433
     16          8           0       -2.798585    2.830368    0.411529
     17          1           0       -3.757174    2.763135    0.406732
     18          6           0        2.626496    1.387637   -1.242727
     19          6           0        3.996191    1.364076   -0.531385
     20          6           0        3.823380    0.405582    0.668433
     21          1           0        4.280100    2.353104   -0.190489
     22          1           0        4.768111    1.015040   -1.207729
     23          6           0        2.498158   -0.286175    0.352326
     24          1           0        3.749331    0.962256    1.598187
     25          1           0        4.646462   -0.294533    0.755765
     26          6           0        1.680704   -0.938906    1.437373
     27          7           0        1.681610    0.754189   -0.294470
     28          1           0        2.635602    0.791281   -2.147380
     29          1           0        2.277304    2.382983   -1.485508
     30          1           0        1.461371    1.449187    0.410389
     31          8           0        0.471400   -0.923424    1.390131
     32          8           0        2.294029   -1.579080    2.407798
     33          1           0        3.250437   -1.519969    2.358236
     34         29           0       -0.143113    0.037524   -0.754893
     35         17           0        0.554233   -1.529460   -2.248988
     36          1           0        2.662290   -1.065987   -0.391192
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516680   0.000000
     3  C    1.524194   2.371499   0.000000
     4  H    1.086403   2.152230   2.169072   0.000000
     5  H    1.084042   2.168778   2.180354   1.759465   0.000000
     6  C    2.404400   2.406769   1.545739   2.814205   3.362063
     7  H    2.193805   3.342866   1.084484   2.459094   2.687795
     8  H    2.160957   2.757962   1.084464   3.053843   2.430794
     9  N    2.366203   1.495448   2.417287   2.758416   3.323396
    10  H    2.157175   1.085402   2.747866   3.044284   2.427890
    11  H    2.196861   1.082395   3.345953   2.445758   2.690631
    12  H    3.192832   2.063258   3.109514   3.720548   4.030351
    13  C    3.289322   3.505412   2.547556   3.204465   4.314708
    14  H    3.290934   3.133488   2.187628   3.849368   4.121181
    15  O    3.758881   3.764093   3.457452   3.413127   4.827392
    16  O    4.130846   4.625706   3.087234   4.028366   5.038288
    17  H    4.154952   4.747221   2.856873   4.247783   4.943913
    18  C    6.615270   6.029614   6.904669   6.099289   7.597854
    19  C    7.583842   7.104313   8.037853   6.918301   8.493275
    20  C    6.940577   6.585780   7.633550   6.166547   7.734050
    21  H    8.149453   7.814113   8.490201   7.426216   9.079343
    22  H    8.369259   7.747248   8.869979   7.760736   9.260319
    23  C    5.557155   5.089690   6.315396   4.878027   6.356435
    24  H    6.995445   6.874873   7.649371   6.111644   7.763847
    25  H    7.619158   7.198360   8.444131   6.853828   8.333724
    26  C    4.587655   4.364238   5.576361   3.798934   5.241549
    27  N    5.232949   4.770370   5.651719   4.653778   6.188599
    28  H    6.825170   6.011769   7.142560   6.447110   7.790561
    29  H    6.889619   6.396409   6.946723   6.406274   7.925340
    30  H    5.180526   5.006168   5.484863   4.481825   6.144210
    31  O    3.381427   3.259374   4.385941   2.614409   4.076413
    32  O    5.318993   5.239375   6.466435   4.466774   5.773648
    33  H    6.244251   6.087878   7.351602   5.395513   6.724793
    34  Cu   3.662042   2.955685   3.987094   3.428237   4.667399
    35  Cl   4.974271   3.697767   5.535172   4.995221   5.764761
    36  H    5.818275   5.088083   6.650041   5.290763   6.575111
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208897   0.000000
     8  H    2.153180   1.752473   0.000000
     9  N    1.479322   3.315812   2.943826   0.000000
    10  H    2.903456   3.799967   2.699413   2.117305   0.000000
    11  H    3.296867   4.221562   3.811601   2.123380   1.762227
    12  H    2.053097   4.067744   3.360479   1.008705   2.241512
    13  C    1.508893   2.641903   3.389162   2.430273   4.242329
    14  H    1.086006   2.788806   2.327632   2.123849   3.321675
    15  O    2.392015   3.610920   4.384776   2.659348   4.653626
    16  O    2.428721   2.753735   3.806042   3.648918   5.281914
    17  H    2.470485   2.431289   3.353527   3.888633   5.245503
    18  C    5.769430   7.259550   7.784273   5.117376   6.898012
    19  C    7.056319   8.315700   8.979016   6.387232   8.026714
    20  C    6.908251   7.892033   8.608245   6.172584   7.556360
    21  H    7.514176   8.647390   9.467935   7.026947   8.774082
    22  H    7.838979   9.225219   9.766983   7.048110   8.604385
    23  C    5.611123   6.695647   7.241924   4.744611   6.040722
    24  H    7.045513   7.761683   8.677979   6.495996   7.904502
    25  H    7.778262   8.749493   9.392631   6.925240   8.124693
    26  C    5.228868   5.913491   6.511623   4.411865   5.356614
    27  N    4.695713   6.001988   6.578766   4.024386   5.721940
    28  H    5.929874   7.636523   7.927038   5.093098   6.764313
    29  H    5.714786   7.215106   7.816644   5.301121   7.251646
    30  H    4.625415   5.653951   6.484628   4.251796   6.021843
    31  O    4.153336   4.758744   5.313078   3.401687   4.293116
    32  O    6.337927   6.736665   7.382437   5.540601   6.180884
    33  H    7.121104   7.616531   8.279624   6.290736   7.019230
    34  Cu   2.936376   4.578224   4.784891   2.035669   3.828516
    35  Cl   4.534612   6.371541   6.055504   3.175613   4.152956
    36  H    5.892117   7.178350   7.480409   4.805398   5.918751
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.609932   0.000000
    13  C    4.148220   3.073440   0.000000
    14  H    4.078014   2.207883   2.099255   0.000000
    15  O    4.108050   3.309637   1.221391   3.068562   0.000000
    16  O    5.348276   4.222312   1.302822   2.675684   2.171885
    17  H    5.604163   4.388607   1.907046   2.472834   2.999267
    18  C    5.689951   5.367529   4.994580   6.328580   3.816002
    19  C    6.620467   6.728743   6.223541   7.716171   5.006841
    20  C    5.973932   6.667882   6.194108   7.729499   5.022373
    21  H    7.415010   7.417779   6.502900   8.156409   5.288624
    22  H    7.191009   7.278066   7.105001   8.447757   5.905009
    23  C    4.459651   5.244718   5.119465   6.453914   4.033243
    24  H    6.337961   7.110990   6.193262   7.918583   5.048022
    25  H    6.465810   7.381966   7.171301   8.613567   6.023079
    26  C    3.679010   5.100496   4.916099   6.208803   4.038982
    27  N    4.422947   4.479986   4.009562   5.427099   2.842329
    28  H    5.624669   5.154010   5.378866   6.392346   4.294174
    29  H    6.226741   5.525892   4.760420   6.160916   3.621701
    30  H    4.788551   4.850604   3.683582   5.403881   2.485494
    31  O    2.708437   4.196411   4.006724   5.172555   3.338732
    32  O    4.459199   6.252246   6.067433   7.358061   5.248183
    33  H    5.276143   6.944841   6.758977   8.114563   5.837363
    34  Cu   2.849193   2.487468   2.777846   3.645488   2.031194
    35  Cl   3.205579   2.971613   4.840837   4.973948   4.241888
    36  H    4.338318   5.136347   5.623173   6.663098   4.604816
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960957   0.000000
    18  C    5.852311   6.735277   0.000000
    19  C    7.014847   7.934236   1.543576   0.000000
    20  C    7.056629   7.943007   2.459572   1.545360   0.000000
    21  H    7.120251   8.069856   2.184888   1.083970   2.176966
    22  H    7.948100   8.851148   2.174067   1.084033   2.187221
    23  C    6.145879   6.959198   2.315666   2.397578   1.527961
    24  H    6.911816   7.810912   3.084233   2.181164   1.086192
    25  H    8.081598   8.949428   3.302109   2.197861   1.084090
    26  C    5.943384   6.658667   3.672908   3.813295   2.643857
    27  N    4.988096   5.840199   1.480965   2.405281   2.374002
    28  H    6.343207   7.160955   1.083569   2.188776   3.080322
    29  H    5.437237   6.335614   1.082401   2.214294   3.307556
    30  H    4.478268   5.381421   2.023388   2.705457   2.595146
    31  O    5.073600   5.695492   4.113074   4.620502   3.677346
    32  O    7.025884   7.712079   4.715747   4.494254   3.050113
    33  H    7.701024   8.441562   4.670161   4.150154   2.625156
    34  Cu   4.026419   4.673304   3.119538   4.352417   4.230176
    35  Cl   6.109651   6.638331   3.717027   4.813501   4.789891
    36  H    6.756264   7.517206   2.597434   2.775636   2.153242
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750243   0.000000
    23  C    3.230443   3.046247   0.000000
    24  H    2.327130   2.985609   2.162448   0.000000
    25  H    2.835419   2.363279   2.185873   1.758988   0.000000
    26  C    4.499347   4.510715   1.507188   2.814159   3.110551
    27  N    3.052784   3.229330   1.472227   2.810855   3.315592
    28  H    2.995511   2.341070   2.725497   3.911380   3.694699
    29  H    2.385196   2.855267   3.248202   3.700608   4.219633
    30  H    3.020489   3.706929   2.022320   2.623494   3.647553
    31  O    5.266895   5.382215   2.364503   3.787334   4.269550
    32  O    5.114454   5.091422   2.436850   3.038381   3.148526
    33  H    4.749411   4.630951   2.472215   2.643485   2.453262
    34  Cu   5.024467   5.027993   2.882191   4.641468   5.033127
    35  Cl   5.761407   5.031448   3.477274   5.587311   5.224932
    36  H    3.787846   3.071138   1.089892   3.041884   2.418179
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.421951   0.000000
    28  H    4.093389   2.084407   0.000000
    29  H    4.464763   2.103899   1.760673   0.000000
    30  H    2.608790   1.014078   2.890301   2.265424   0.000000
    31  O    1.210325   2.667747   4.487535   4.739506   2.751221
    32  O    1.314426   3.622354   5.146351   5.554822   3.722010
    33  H    1.910415   3.830125   5.101027   5.563667   3.976273
    34  Cu   3.014258   2.013756   3.198191   3.448680   2.434141
    35  Cl   3.899608   3.210323   3.119016   4.342705   4.094816
    36  H    2.079257   2.069814   2.556238   3.638838   2.900145
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188037   0.000000
    33  H    3.002689   0.959514   0.000000
    34  Cu   2.429440   4.307631   4.861434   0.000000
    35  Cl   3.690166   4.971419   5.338176   2.274653   0.000000
    36  H    2.827266   2.869360   2.848047   3.036495   2.847827
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.52D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.879175   -1.664181    0.851639
      2          6           0       -2.304245   -1.746190   -0.549450
      3          6           0       -3.795065   -0.449178    0.761742
      4          1           0       -2.087024   -1.507683    1.578466
      5          1           0       -3.416535   -2.565952    1.122195
      6          6           0       -3.002516    0.521041   -0.143714
      7          1           0       -4.041656   -0.023032    1.728023
      8          1           0       -4.724666   -0.704972    0.265280
      9          7           0       -2.053404   -0.316515   -0.909274
     10          1           0       -3.027389   -2.167023   -1.240869
     11          1           0       -1.383708   -2.310932   -0.621959
     12          1           0       -2.205687   -0.187817   -1.898078
     13          6           0       -2.223467    1.551870    0.635537
     14          1           0       -3.663772    1.064779   -0.811920
     15          8           0       -1.002569    1.584818    0.624614
     16          8           0       -2.866789    2.437422    1.342135
     17          1           0       -3.823044    2.358377    1.289542
     18          6           0        2.624719    1.726785   -0.552032
     19          6           0        3.980608    1.492079    0.147329
     20          6           0        3.809615    0.185443    0.954547
     21          1           0        4.232169    2.315799    0.805504
     22          1           0        4.774200    1.402486   -0.585687
     23          6           0        2.509101   -0.385092    0.390792
     24          1           0        3.703267    0.398838    2.014247
     25          1           0        4.648729   -0.488781    0.825856
     26          6           0        1.688088   -1.376861    1.174341
     27          7           0        1.678476    0.796505    0.105585
     28          1           0        2.666702    1.466447   -1.603023
     29          1           0        2.254590    2.739662   -0.458884
     30          1           0        1.426762    1.212635    0.995432
     31          8           0        0.479924   -1.368302    1.102558
     32          8           0        2.298990   -2.292800    1.892371
     33          1           0        3.254323   -2.203327    1.890964
     34         29           0       -0.117853    0.241611   -0.615878
     35         17           0        0.648521   -0.724720   -2.527140
     36          1           0        2.707680   -0.869290   -0.565233
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5158172      0.2435086      0.2358036
 Leave Link  202 at Tue Mar  8 20:57:19 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2183.3196727517 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2494
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       7.62%
 GePol: Cavity surface area                          =    330.535 Ang**2
 GePol: Cavity volume                                =    367.212 Ang**3
 Leave Link  301 at Tue Mar  8 20:57:19 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  3.02D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.74D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Tue Mar  8 20:57:20 2022, MaxMem=  1073741824 cpu:         4.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  8 20:57:20 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997933   -0.063967    0.003888   -0.004734 Ang=  -7.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84890747048    
 Leave Link  401 at Tue Mar  8 20:57:32 2022, MaxMem=  1073741824 cpu:        45.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18660108.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2483.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.54D-15 for   1851   1617.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2483.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.40D-12 for   2194   1746.
 E= -2902.25222651352    
 DIIS: error= 1.39D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.25222651352     IErMin= 1 ErrMin= 1.39D-02
 ErrMax= 1.39D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-01 BMatP= 6.15D-01
 IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.17D-02 MaxDP=8.89D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.87D-02    CP:  2.05D+00
 E= -2899.60078226955     Delta-E=        2.651444243967 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.98D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2902.25222651352     IErMin= 1 ErrMin= 1.39D-02
 ErrMax= 6.98D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.10D+01 BMatP= 6.15D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D+00 0.279D-01
 Coeff:      0.972D+00 0.279D-01
 Gap=    -0.161 Goal=   None    Shift=    0.000
 Gap=     0.469 Goal=   None    Shift=    0.000
 RMSDP=9.36D-02 MaxDP=1.42D+01 DE= 2.65D+00 OVMax= 4.21D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.42D-03    CP:  9.00D-01 -3.91D-02
 E= -2902.31460384426     Delta-E=       -2.713821574711 Rises=F Damp=F
 DIIS: error= 4.83D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31460384426     IErMin= 3 ErrMin= 4.83D-03
 ErrMax= 4.83D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.67D-02 BMatP= 6.15D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-02 0.483D-01 0.950D+00
 Coeff:      0.140D-02 0.483D-01 0.950D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.00D-03 MaxDP=2.38D-01 DE=-2.71D+00 OVMax= 1.16D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.31D-03    CP:  9.24D-01 -1.38D-02  9.02D-01
 E= -2902.32353226012     Delta-E=       -0.008928415861 Rises=F Damp=F
 DIIS: error= 4.46D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32353226012     IErMin= 4 ErrMin= 4.46D-04
 ErrMax= 4.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-03 BMatP= 7.67D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.816D-02 0.709D-02 0.129D+00 0.872D+00
 Coeff:     -0.816D-02 0.709D-02 0.129D+00 0.872D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.57D-04 MaxDP=2.76D-02 DE=-8.93D-03 OVMax= 8.23D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.45D-04    CP:  9.23D-01 -1.27D-02  8.86D-01  1.04D+00
 E= -2902.32398810588     Delta-E=       -0.000455845761 Rises=F Damp=F
 DIIS: error= 3.46D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32398810588     IErMin= 5 ErrMin= 3.46D-04
 ErrMax= 3.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-03 BMatP= 2.29D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-02-0.670D-04 0.138D-01 0.399D+00 0.591D+00
 Coeff:     -0.365D-02-0.670D-04 0.138D-01 0.399D+00 0.591D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.56D-04 MaxDP=1.34D-02 DE=-4.56D-04 OVMax= 2.90D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.33D-04    CP:  9.22D-01 -1.39D-02  8.88D-01  1.06D+00  8.79D-01
 E= -2902.32421296084     Delta-E=       -0.000224854955 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32421296084     IErMin= 6 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-04 BMatP= 1.16D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-02-0.627D-03 0.146D-01 0.596D-01 0.211D+00 0.717D+00
 Coeff:     -0.172D-02-0.627D-03 0.146D-01 0.596D-01 0.211D+00 0.717D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.66D-02 DE=-2.25D-04 OVMax= 1.53D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.28D-05    CP:  9.20D-01 -1.56D-02  8.93D-01  1.04D+00  8.03D-01
                    CP:  1.19D+00
 E= -2902.32424471419     Delta-E=       -0.000031753355 Rises=F Damp=F
 DIIS: error= 6.22D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32424471419     IErMin= 7 ErrMin= 6.22D-05
 ErrMax= 6.22D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.84D-05 BMatP= 1.49D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-03-0.251D-03 0.114D-01-0.572D-01-0.496D-01 0.247D+00
 Coeff-Com:  0.850D+00
 Coeff:     -0.388D-03-0.251D-03 0.114D-01-0.572D-01-0.496D-01 0.247D+00
 Coeff:      0.850D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.55D-05 MaxDP=1.17D-02 DE=-3.18D-05 OVMax= 1.19D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.66D-05    CP:  9.19D-01 -1.68D-02  8.97D-01  1.03D+00  7.84D-01
                    CP:  1.23D+00  1.31D+00
 E= -2902.32425447654     Delta-E=       -0.000009762349 Rises=F Damp=F
 DIIS: error= 2.68D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32425447654     IErMin= 8 ErrMin= 2.68D-05
 ErrMax= 2.68D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.04D-06 BMatP= 2.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.752D-04-0.219D-04 0.487D-03-0.151D-01-0.369D-01-0.675D-01
 Coeff-Com:  0.182D+00 0.937D+00
 Coeff:      0.752D-04-0.219D-04 0.487D-03-0.151D-01-0.369D-01-0.675D-01
 Coeff:      0.182D+00 0.937D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.73D-05 MaxDP=1.90D-03 DE=-9.76D-06 OVMax= 8.53D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.96D-06    CP:  9.19D-01 -1.70D-02  8.98D-01  1.02D+00  7.76D-01
                    CP:  1.25D+00  1.42D+00  1.15D+00
 E= -2902.32425741645     Delta-E=       -0.000002939906 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32425741645     IErMin= 9 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-06 BMatP= 3.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-04 0.335D-04-0.349D-03 0.246D-02-0.647D-02-0.657D-01
 Coeff-Com: -0.838D-01 0.329D+00 0.825D+00
 Coeff:      0.677D-04 0.335D-04-0.349D-03 0.246D-02-0.647D-02-0.657D-01
 Coeff:     -0.838D-01 0.329D+00 0.825D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=2.38D-03 DE=-2.94D-06 OVMax= 5.73D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.52D-06    CP:  9.18D-01 -1.71D-02  8.98D-01  1.02D+00  7.70D-01
                    CP:  1.25D+00  1.46D+00  1.29D+00  1.39D+00
 E= -2902.32425885672     Delta-E=       -0.000001440273 Rises=F Damp=F
 DIIS: error= 1.83D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32425885672     IErMin=10 ErrMin= 1.83D-05
 ErrMax= 1.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.56D-07 BMatP= 1.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-04 0.151D-05 0.405D-03 0.437D-02 0.105D-01 0.112D-01
 Coeff-Com: -0.846D-01-0.275D+00 0.128D+00 0.121D+01
 Coeff:     -0.154D-04 0.151D-05 0.405D-03 0.437D-02 0.105D-01 0.112D-01
 Coeff:     -0.846D-01-0.275D+00 0.128D+00 0.121D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.05D-03 DE=-1.44D-06 OVMax= 7.79D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.89D-06    CP:  9.18D-01 -1.72D-02  8.99D-01  1.02D+00  7.63D-01
                    CP:  1.23D+00  1.47D+00  1.42D+00  1.96D+00  1.67D+00
 E= -2902.32426024892     Delta-E=       -0.000001392194 Rises=F Damp=F
 DIIS: error= 1.46D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32426024892     IErMin=11 ErrMin= 1.46D-05
 ErrMax= 1.46D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-07 BMatP= 6.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.373D-04-0.139D-04 0.170D-03-0.432D-03 0.640D-02 0.422D-01
 Coeff-Com:  0.280D-01-0.267D+00-0.427D+00 0.302D+00 0.132D+01
 Coeff:     -0.373D-04-0.139D-04 0.170D-03-0.432D-03 0.640D-02 0.422D-01
 Coeff:      0.280D-01-0.267D+00-0.427D+00 0.302D+00 0.132D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=9.02D-04 DE=-1.39D-06 OVMax= 9.28D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.16D-06    CP:  9.18D-01 -1.72D-02  9.00D-01  1.01D+00  7.59D-01
                    CP:  1.20D+00  1.45D+00  1.51D+00  2.55D+00  2.57D+00
                    CP:  1.76D+00
 E= -2902.32426147102     Delta-E=       -0.000001222100 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32426147102     IErMin=12 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-07 BMatP= 3.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.815D-05-0.198D-05-0.121D-02-0.312D-02-0.670D-02 0.659D-02
 Coeff-Com:  0.101D+00 0.172D+00-0.269D+00-0.106D+01 0.515D+00 0.155D+01
 Coeff:      0.815D-05-0.198D-05-0.121D-02-0.312D-02-0.670D-02 0.659D-02
 Coeff:      0.101D+00 0.172D+00-0.269D+00-0.106D+01 0.515D+00 0.155D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.37D-05 MaxDP=1.48D-03 DE=-1.22D-06 OVMax= 1.21D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.98D-06    CP:  9.19D-01 -1.71D-02  9.00D-01  1.01D+00  7.58D-01
                    CP:  1.16D+00  1.41D+00  1.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.45D+00
 E= -2902.32426246098     Delta-E=       -0.000000989967 Rises=F Damp=F
 DIIS: error= 5.12D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32426246098     IErMin=13 ErrMin= 5.12D-06
 ErrMax= 5.12D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.91D-08 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-04 0.797D-05-0.935D-03-0.132D-02-0.564D-02-0.118D-01
 Coeff-Com:  0.437D-01 0.188D+00 0.391D-01-0.674D+00-0.330D+00 0.829D+00
 Coeff-Com:  0.923D+00
 Coeff:      0.241D-04 0.797D-05-0.935D-03-0.132D-02-0.564D-02-0.118D-01
 Coeff:      0.437D-01 0.188D+00 0.391D-01-0.674D+00-0.330D+00 0.829D+00
 Coeff:      0.923D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.89D-06 MaxDP=6.81D-04 DE=-9.90D-07 OVMax= 6.65D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.69D-06    CP:  9.19D-01 -1.71D-02  9.00D-01  1.01D+00  7.57D-01
                    CP:  1.15D+00  1.40D+00  1.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.94D+00
 E= -2902.32426269660     Delta-E=       -0.000000235622 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32426269660     IErMin=14 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-08 BMatP= 8.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04 0.182D-05-0.102D-03 0.340D-03-0.970D-05-0.500D-02
 Coeff-Com: -0.112D-01 0.112D-01 0.769D-01 0.586D-01-0.235D+00-0.118D+00
 Coeff-Com:  0.277D+00 0.945D+00
 Coeff:      0.118D-04 0.182D-05-0.102D-03 0.340D-03-0.970D-05-0.500D-02
 Coeff:     -0.112D-01 0.112D-01 0.769D-01 0.586D-01-0.235D+00-0.118D+00
 Coeff:      0.277D+00 0.945D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.67D-06 MaxDP=3.43D-04 DE=-2.36D-07 OVMax= 1.90D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  9.19D-01 -1.71D-02  9.00D-01  1.01D+00  7.58D-01
                    CP:  1.15D+00  1.40D+00  1.60D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.20D+00  1.31D+00
 E= -2902.32426272321     Delta-E=       -0.000000026606 Rises=F Damp=F
 DIIS: error= 9.18D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32426272321     IErMin=15 ErrMin= 9.18D-07
 ErrMax= 9.18D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-09 BMatP= 1.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-05-0.631D-06 0.225D-03 0.276D-03 0.106D-02 0.121D-02
 Coeff-Com: -0.123D-01-0.392D-01 0.694D-02 0.163D+00 0.218D-01-0.210D+00
 Coeff-Com: -0.143D+00 0.221D+00 0.988D+00
 Coeff:     -0.159D-05-0.631D-06 0.225D-03 0.276D-03 0.106D-02 0.121D-02
 Coeff:     -0.123D-01-0.392D-01 0.694D-02 0.163D+00 0.218D-01-0.210D+00
 Coeff:     -0.143D+00 0.221D+00 0.988D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.69D-04 DE=-2.66D-08 OVMax= 6.50D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.22D-07    CP:  9.19D-01 -1.71D-02  9.00D-01  1.01D+00  7.59D-01
                    CP:  1.15D+00  1.40D+00  1.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.26D+00  1.39D+00  1.50D+00
 E= -2902.32426272813     Delta-E=       -0.000000004914 Rises=F Damp=F
 DIIS: error= 7.65D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32426272813     IErMin=16 ErrMin= 7.65D-07
 ErrMax= 7.65D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-09 BMatP= 3.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-05-0.315D-06 0.705D-04-0.579D-04 0.546D-04 0.835D-03
 Coeff-Com:  0.305D-03-0.545D-02-0.128D-01 0.703D-02 0.410D-01-0.145D-02
 Coeff-Com: -0.566D-01-0.135D+00 0.846D-01 0.108D+01
 Coeff:     -0.270D-05-0.315D-06 0.705D-04-0.579D-04 0.546D-04 0.835D-03
 Coeff:      0.305D-03-0.545D-02-0.128D-01 0.703D-02 0.410D-01-0.145D-02
 Coeff:     -0.566D-01-0.135D+00 0.846D-01 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.07D-07 MaxDP=6.72D-05 DE=-4.91D-09 OVMax= 3.78D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  9.19D-01 -1.71D-02  9.00D-01  1.01D+00  7.59D-01
                    CP:  1.15D+00  1.41D+00  1.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.27D+00  1.40D+00  1.61D+00
                    CP:  1.23D+00
 E= -2902.32426273035     Delta-E=       -0.000000002220 Rises=F Damp=F
 DIIS: error= 6.41D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.32426273035     IErMin=17 ErrMin= 6.41D-07
 ErrMax= 6.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.01D-10 BMatP= 1.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-07-0.992D-07-0.969D-04-0.993D-04-0.405D-03-0.451D-03
 Coeff-Com:  0.532D-02 0.169D-01-0.336D-02-0.685D-01-0.616D-02 0.878D-01
 Coeff-Com:  0.541D-01-0.115D+00-0.420D+00 0.156D+00 0.129D+01
 Coeff:     -0.189D-07-0.992D-07-0.969D-04-0.993D-04-0.405D-03-0.451D-03
 Coeff:      0.532D-02 0.169D-01-0.336D-02-0.685D-01-0.616D-02 0.878D-01
 Coeff:      0.541D-01-0.115D+00-0.420D+00 0.156D+00 0.129D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=2.40D-05 DE=-2.22D-09 OVMax= 4.42D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  9.19D-01 -1.71D-02  9.00D-01  1.01D+00  7.59D-01
                    CP:  1.15D+00  1.41D+00  1.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.27D+00  1.40D+00  1.61D+00
                    CP:  1.31D+00  1.80D+00
 E= -2902.32426273254     Delta-E=       -0.000000002196 Rises=F Damp=F
 DIIS: error= 5.32D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.32426273254     IErMin=18 ErrMin= 5.32D-07
 ErrMax= 5.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.91D-10 BMatP= 8.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-05 0.538D-06-0.902D-04 0.251D-04-0.151D-03-0.765D-03
 Coeff-Com:  0.162D-02 0.100D-01 0.849D-02-0.305D-01-0.318D-01 0.332D-01
 Coeff-Com:  0.586D-01 0.576D-01-0.195D+00-0.752D+00 0.418D+00 0.142D+01
 Coeff:      0.189D-05 0.538D-06-0.902D-04 0.251D-04-0.151D-03-0.765D-03
 Coeff:      0.162D-02 0.100D-01 0.849D-02-0.305D-01-0.318D-01 0.332D-01
 Coeff:      0.586D-01 0.576D-01-0.195D+00-0.752D+00 0.418D+00 0.142D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=4.12D-05 DE=-2.20D-09 OVMax= 5.63D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  9.19D-01 -1.71D-02  9.00D-01  1.01D+00  7.59D-01
                    CP:  1.15D+00  1.41D+00  1.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.27D+00  1.39D+00  1.54D+00
                    CP:  1.25D+00  2.66D+00  2.41D+00
 E= -2902.32426273463     Delta-E=       -0.000000002089 Rises=F Damp=F
 DIIS: error= 3.46D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.32426273463     IErMin=19 ErrMin= 3.46D-07
 ErrMax= 3.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-10 BMatP= 4.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-06-0.401D-07 0.722D-04 0.531D-04 0.273D-03 0.317D-03
 Coeff-Com: -0.391D-02-0.122D-01 0.172D-02 0.490D-01 0.611D-02-0.613D-01
 Coeff-Com: -0.420D-01 0.771D-01 0.311D+00-0.875D-01-0.948D+00-0.133D-01
 Coeff-Com:  0.172D+01
 Coeff:      0.309D-06-0.401D-07 0.722D-04 0.531D-04 0.273D-03 0.317D-03
 Coeff:     -0.391D-02-0.122D-01 0.172D-02 0.490D-01 0.611D-02-0.613D-01
 Coeff:     -0.420D-01 0.771D-01 0.311D+00-0.875D-01-0.948D+00-0.133D-01
 Coeff:      0.172D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.98D-07 MaxDP=5.85D-05 DE=-2.09D-09 OVMax= 5.78D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  9.19D-01 -1.71D-02  9.00D-01  1.01D+00  7.59D-01
                    CP:  1.15D+00  1.41D+00  1.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.27D+00  1.37D+00  1.44D+00
                    CP:  1.10D+00  3.00D+00  3.00D+00  1.85D+00
 E= -2902.32426273564     Delta-E=       -0.000000001005 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32426273564     IErMin=20 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.14D-11 BMatP= 2.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.550D-06-0.147D-06 0.463D-04-0.153D-04 0.648D-04 0.305D-03
 Coeff-Com: -0.992D-03-0.518D-02-0.333D-02 0.169D-01 0.126D-01-0.191D-01
 Coeff-Com: -0.256D-01-0.127D-01 0.106D+00 0.284D+00-0.295D+00-0.540D+00
 Coeff-Com:  0.257D+00 0.123D+01
 Coeff:     -0.550D-06-0.147D-06 0.463D-04-0.153D-04 0.648D-04 0.305D-03
 Coeff:     -0.992D-03-0.518D-02-0.333D-02 0.169D-01 0.126D-01-0.191D-01
 Coeff:     -0.256D-01-0.127D-01 0.106D+00 0.284D+00-0.295D+00-0.540D+00
 Coeff:      0.257D+00 0.123D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=2.80D-05 DE=-1.00D-09 OVMax= 2.73D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.32426273600     Delta-E=       -0.000000000363 Rises=F Damp=F
 DIIS: error= 6.94D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32426273600     IErMin=20 ErrMin= 6.94D-08
 ErrMax= 6.94D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-11 BMatP= 6.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-06-0.145D-04-0.106D-04-0.592D-04-0.423D-04 0.103D-02
 Coeff-Com:  0.287D-02-0.962D-03-0.116D-01-0.247D-03 0.150D-01 0.874D-02
 Coeff-Com: -0.258D-01-0.827D-01 0.836D-01 0.254D+00-0.983D-01-0.512D+00
 Coeff-Com:  0.225D+00 0.114D+01
 Coeff:     -0.290D-06-0.145D-04-0.106D-04-0.592D-04-0.423D-04 0.103D-02
 Coeff:      0.287D-02-0.962D-03-0.116D-01-0.247D-03 0.150D-01 0.874D-02
 Coeff:     -0.258D-01-0.827D-01 0.836D-01 0.254D+00-0.983D-01-0.512D+00
 Coeff:      0.225D+00 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.49D-08 MaxDP=1.12D-05 DE=-3.63D-10 OVMax= 1.10D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.21D-08    CP:  1.00D+00
 E= -2902.32426273596     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 3.59D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.32426273600     IErMin=20 ErrMin= 3.59D-08
 ErrMax= 3.59D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-12 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.596D-06-0.195D-04-0.632D-04 0.382D-03 0.154D-02
 Coeff-Com:  0.515D-03-0.552D-02-0.266D-02 0.674D-02 0.643D-02-0.123D-02
 Coeff-Com: -0.357D-01-0.519D-01 0.107D+00 0.109D+00-0.137D+00-0.262D+00
 Coeff-Com:  0.166D+00 0.110D+01
 Coeff:     -0.133D-04 0.596D-06-0.195D-04-0.632D-04 0.382D-03 0.154D-02
 Coeff:      0.515D-03-0.552D-02-0.266D-02 0.674D-02 0.643D-02-0.123D-02
 Coeff:     -0.357D-01-0.519D-01 0.107D+00 0.109D+00-0.137D+00-0.262D+00
 Coeff:      0.166D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.08D-08 MaxDP=5.18D-06 DE= 3.46D-11 OVMax= 3.43D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.68D-08    CP:  1.00D+00  1.41D+00
 E= -2902.32426273611     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 2.39D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32426273611     IErMin=20 ErrMin= 2.39D-08
 ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-12 BMatP= 4.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-05 0.929D-05 0.201D-05-0.118D-03-0.283D-03 0.263D-03
 Coeff-Com:  0.118D-02-0.423D-03-0.163D-02-0.454D-03 0.500D-02 0.102D-01
 Coeff-Com: -0.300D-01-0.315D-01 0.453D-01 0.814D-01-0.971D-01-0.221D+00
 Coeff-Com:  0.166D+00 0.107D+01
 Coeff:      0.201D-05 0.929D-05 0.201D-05-0.118D-03-0.283D-03 0.263D-03
 Coeff:      0.118D-02-0.423D-03-0.163D-02-0.454D-03 0.500D-02 0.102D-01
 Coeff:     -0.300D-01-0.315D-01 0.453D-01 0.814D-01-0.971D-01-0.221D+00
 Coeff:      0.166D+00 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=3.27D-06 DE=-1.42D-10 OVMax= 1.14D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.12D-09    CP:  1.00D+00  1.57D+00  1.51D+00
 E= -2902.32426273613     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.90D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32426273613     IErMin=20 ErrMin= 1.90D-08
 ErrMax= 1.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.61D-13 BMatP= 1.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-05-0.920D-05-0.197D-04-0.149D-04 0.756D-05 0.555D-04
 Coeff-Com:  0.317D-04-0.185D-03 0.743D-04 0.444D-03 0.283D-02-0.852D-03
 Coeff-Com: -0.140D-01-0.306D-02 0.304D-01 0.269D-01-0.810D-01-0.232D+00
 Coeff-Com:  0.311D+00 0.959D+00
 Coeff:     -0.161D-05-0.920D-05-0.197D-04-0.149D-04 0.756D-05 0.555D-04
 Coeff:      0.317D-04-0.185D-03 0.743D-04 0.444D-03 0.283D-02-0.852D-03
 Coeff:     -0.140D-01-0.306D-02 0.304D-01 0.269D-01-0.810D-01-0.232D+00
 Coeff:      0.311D+00 0.959D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=1.65D-06 DE=-2.00D-11 OVMax= 6.88D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.49D-09    CP:  1.00D+00  1.63D+00  1.75D+00  1.80D+00
 E= -2902.32426273596     Delta-E=        0.000000000170 Rises=F Damp=F
 DIIS: error= 1.55D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.32426273613     IErMin=20 ErrMin= 1.55D-08
 ErrMax= 1.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-13 BMatP= 6.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-05 0.339D-04 0.645D-04-0.109D-03-0.355D-03 0.174D-03
 Coeff-Com:  0.552D-03 0.204D-03-0.188D-02-0.439D-02 0.114D-01 0.143D-01
 Coeff-Com: -0.178D-01-0.369D-01 0.417D-01 0.100D+00-0.824D-01-0.497D+00
 Coeff-Com:  0.481D-01 0.142D+01
 Coeff:      0.433D-05 0.339D-04 0.645D-04-0.109D-03-0.355D-03 0.174D-03
 Coeff:      0.552D-03 0.204D-03-0.188D-02-0.439D-02 0.114D-01 0.143D-01
 Coeff:     -0.178D-01-0.369D-01 0.417D-01 0.100D+00-0.824D-01-0.497D+00
 Coeff:      0.481D-01 0.142D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.09D-06 DE= 1.70D-10 OVMax= 8.77D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.23D-09    CP:  1.00D+00  1.68D+00  1.96D+00  2.68D+00  2.13D+00
 E= -2902.32426273602     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.32426273613     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-13 BMatP= 3.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04 0.575D-04 0.354D-05-0.999D-04-0.200D-04 0.159D-03
 Coeff-Com: -0.143D-03-0.508D-03-0.135D-02 0.288D-02 0.662D-02-0.184D-02
 Coeff-Com: -0.166D-01-0.731D-02 0.442D-01 0.103D+00-0.157D+00-0.490D+00
 Coeff-Com: -0.183D-01 0.154D+01
 Coeff:      0.175D-04 0.575D-04 0.354D-05-0.999D-04-0.200D-04 0.159D-03
 Coeff:     -0.143D-03-0.508D-03-0.135D-02 0.288D-02 0.662D-02-0.184D-02
 Coeff:     -0.166D-01-0.731D-02 0.442D-01 0.103D+00-0.157D+00-0.490D+00
 Coeff:     -0.183D-01 0.154D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.10D-06 DE=-6.37D-11 OVMax= 9.10D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.79D-09    CP:  1.00D+00  1.73D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00
 E= -2902.32426273603     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 7.51D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.32426273613     IErMin=20 ErrMin= 7.51D-09
 ErrMax= 7.51D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-13 BMatP= 2.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.278D-04 0.656D-04-0.151D-03-0.485D-04-0.705D-05
 Coeff-Com:  0.117D-02 0.162D-02-0.999D-02-0.540D-02 0.169D-01 0.199D-01
 Coeff-Com: -0.420D-01-0.616D-01 0.113D+00 0.362D+00-0.198D+00-0.115D+01
 Coeff-Com:  0.302D+00 0.165D+01
 Coeff:     -0.192D-04 0.278D-04 0.656D-04-0.151D-03-0.485D-04-0.705D-05
 Coeff:      0.117D-02 0.162D-02-0.999D-02-0.540D-02 0.169D-01 0.199D-01
 Coeff:     -0.420D-01-0.616D-01 0.113D+00 0.362D+00-0.198D+00-0.115D+01
 Coeff:      0.302D+00 0.165D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=1.38D-06 DE=-9.09D-12 OVMax= 1.09D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.74D-09    CP:  1.00D+00  1.81D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  2.68D+00
 E= -2902.32426273605     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 2.36D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2902.32426273613     IErMin=20 ErrMin= 2.36D-09
 ErrMax= 2.36D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-14 BMatP= 1.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-06-0.403D-04-0.458D-04 0.507D-04 0.110D-03 0.379D-03
 Coeff-Com:  0.593D-03-0.396D-02-0.316D-02 0.619D-02 0.111D-01-0.126D-01
 Coeff-Com: -0.336D-01 0.764D-02 0.179D+00 0.694D-01-0.415D+00-0.360D+00
 Coeff-Com:  0.628D+00 0.925D+00
 Coeff:     -0.236D-06-0.403D-04-0.458D-04 0.507D-04 0.110D-03 0.379D-03
 Coeff:      0.593D-03-0.396D-02-0.316D-02 0.619D-02 0.111D-01-0.126D-01
 Coeff:     -0.336D-01 0.764D-02 0.179D+00 0.694D-01-0.415D+00-0.360D+00
 Coeff:      0.628D+00 0.925D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.78D-09 MaxDP=9.00D-07 DE=-1.73D-11 OVMax= 4.04D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32426274     A.U. after   28 cycles
            NFock= 28  Conv=0.78D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892825679910D+03 PE=-1.122955580852D+04 EE= 3.251086193122D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Mar  8 21:26:27 2022, MaxMem=  1073741824 cpu:      6935.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.69509538D+02


 **** Warning!!: The largest beta MO coefficient is  0.71371135D+02

 Leave Link  801 at Tue Mar  8 21:26:27 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Tue Mar  8 21:26:28 2022, MaxMem=  1073741824 cpu:         2.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Mar  8 21:26:29 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Mar  8 22:02:33 2022, MaxMem=  1073741824 cpu:      8654.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.69D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.01D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.13D-01 1.17D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.93D-03 4.72D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.75D-05 7.11D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.72D-07 4.15D-05.
    107 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.39D-09 3.36D-06.
     41 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.65D-11 3.22D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.91D-13 2.28D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 1.03D-14 4.40D-09.
      3 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 1.46D-14 8.38D-09.
      1 vectors produced by pass 11 Test12= 6.72D-14 1.00D-09 XBig12= 1.49D-15 2.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   806 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar  9 00:41:31 2022, MaxMem=  1073741824 cpu:     38141.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Wed Mar  9 00:42:12 2022, MaxMem=  1073741824 cpu:       162.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar  9 00:42:12 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar  9 01:08:06 2022, MaxMem=  1073741824 cpu:      6216.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.64134084D+00 1.63880862D+00 1.95301751D+00
 Polarizability= 2.29278674D+02-4.72003382D-01 1.94570827D+02
                -3.95768166D+00 3.07379334D+00 1.89579364D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000684803   -0.001362192   -0.000369415
      2        6           0.000037168   -0.000069685    0.000768103
      3        6           0.001130312    0.001008089    0.000543615
      4        1          -0.000160014   -0.000111908   -0.000028165
      5        1           0.000046818    0.000005349    0.000059556
      6        6          -0.001282050    0.000832359   -0.000008099
      7        1           0.000157077   -0.000212692    0.000112679
      8        1           0.000111870   -0.000011313   -0.000173745
      9        7           0.000577077   -0.000807734   -0.000888287
     10        1          -0.000233952   -0.000042180   -0.000117743
     11        1          -0.000189111    0.000548257    0.000377151
     12        1           0.000166191    0.000128401   -0.000374245
     13        6           0.001124002    0.000138689    0.000719037
     14        1          -0.000041802   -0.000648944   -0.000451734
     15        8          -0.001591575    0.000588269    0.000074629
     16        8           0.000327218   -0.000105360    0.000036825
     17        1           0.000179490    0.000137514   -0.000232096
     18        6          -0.000001562   -0.000261397    0.000039033
     19        6          -0.000025226    0.000091570    0.000031042
     20        6          -0.000024703    0.000026311    0.000051695
     21        1          -0.000015668    0.000038336   -0.000062798
     22        1           0.000006295   -0.000048881   -0.000008822
     23        6          -0.000214394    0.000473667   -0.000124901
     24        1          -0.000063584    0.000108724    0.000295912
     25        1           0.000146535   -0.000225252   -0.000122130
     26        6           0.000081545    0.000026542   -0.000289338
     27        7          -0.000030689    0.000004376   -0.000063346
     28        1           0.000034499   -0.000099260    0.000090734
     29        1           0.000029393   -0.000101979   -0.000122797
     30        1           0.000014678    0.000165147    0.000437884
     31        8           0.000460940    0.000118386    0.000277559
     32        8           0.000072708    0.000112007    0.000087208
     33        1          -0.000119961   -0.000102610   -0.000143052
     34       29           0.000060029   -0.000434137   -0.000109783
     35       17          -0.000183124    0.000100446   -0.000227847
     36        1           0.000098376   -0.000006916   -0.000084320
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001591575 RMS     0.000406167
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar  9 01:08:06 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001352492 RMS     0.000259812
 Search for a local minimum.
 Step number   3 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25981D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.35D-04 DEPred=-4.18D-04 R= 5.62D-01
 TightC=F SS=  1.41D+00  RLast= 1.01D+00 DXNew= 8.4853D-01 3.0396D+00
 Trust test= 5.62D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00053   0.00089   0.00300   0.00465   0.00489
     Eigenvalues ---    0.00564   0.00612   0.00973   0.01274   0.01344
     Eigenvalues ---    0.01447   0.01699   0.01798   0.01862   0.01971
     Eigenvalues ---    0.02484   0.02857   0.03358   0.03566   0.03695
     Eigenvalues ---    0.03815   0.04142   0.04205   0.04259   0.04311
     Eigenvalues ---    0.04398   0.04490   0.04550   0.04587   0.04603
     Eigenvalues ---    0.04818   0.04859   0.05018   0.05231   0.05416
     Eigenvalues ---    0.05525   0.05645   0.05813   0.06257   0.06430
     Eigenvalues ---    0.06465   0.06542   0.06564   0.06752   0.07018
     Eigenvalues ---    0.07193   0.07264   0.07601   0.08210   0.08775
     Eigenvalues ---    0.09043   0.09577   0.09667   0.10300   0.10453
     Eigenvalues ---    0.10888   0.12241   0.15621   0.16748   0.16948
     Eigenvalues ---    0.17820   0.19232   0.21372   0.22361   0.23340
     Eigenvalues ---    0.23734   0.24250   0.24797   0.25061   0.25548
     Eigenvalues ---    0.25825   0.25926   0.28353   0.29705   0.30118
     Eigenvalues ---    0.31363   0.32072   0.32418   0.34273   0.35478
     Eigenvalues ---    0.35764   0.35775   0.35918   0.36023   0.36041
     Eigenvalues ---    0.36252   0.36504   0.36559   0.36710   0.36733
     Eigenvalues ---    0.36822   0.37220   0.37236   0.41034   0.45771
     Eigenvalues ---    0.47714   0.50713   0.52898   0.55247   0.56026
     Eigenvalues ---    0.80965   0.91046
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-4.37946269D-05.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  7.23D-04 SmlDif=  1.00D-05
 RMS Error=  0.1038646806D-02 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.72921    0.11946    0.15133
 Iteration  1 RMS(Cart)=  0.04672767 RMS(Int)=  0.00103141
 Iteration  2 RMS(Cart)=  0.00137678 RMS(Int)=  0.00028496
 Iteration  3 RMS(Cart)=  0.00000085 RMS(Int)=  0.00028496
 ITry= 1 IFail=0 DXMaxC= 2.41D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86611  -0.00043  -0.00079  -0.00137  -0.00261   2.86350
    R2        2.88031   0.00009   0.00170   0.00066   0.00197   2.88228
    R3        2.05300  -0.00017  -0.00005  -0.00035  -0.00040   2.05260
    R4        2.04854   0.00000  -0.00007  -0.00004  -0.00011   2.04844
    R5        2.82599   0.00068  -0.00252   0.00119  -0.00115   2.82483
    R6        2.05111   0.00024   0.00066   0.00013   0.00079   2.05190
    R7        2.04543  -0.00042  -0.00035  -0.00070  -0.00105   2.04439
    R8        2.92102  -0.00001   0.00379  -0.00051   0.00343   2.92445
    R9        2.04938  -0.00010  -0.00010  -0.00031  -0.00041   2.04896
   R10        2.04934  -0.00003  -0.00028  -0.00007  -0.00035   2.04899
   R11        2.79551   0.00083   0.00073   0.00241   0.00410   2.79962
   R12        2.85140   0.00062  -0.00120   0.00060  -0.00078   2.85062
   R13        2.05225   0.00018   0.00001   0.00006   0.00007   2.05232
   R14        1.90618   0.00031   0.00052   0.00050   0.00103   1.90720
   R15        3.84686   0.00017   0.00125   0.00357   0.00530   3.85215
   R16        2.30809  -0.00135  -0.00030  -0.00166  -0.00249   2.30560
   R17        2.46198  -0.00027  -0.00003  -0.00008  -0.00011   2.46187
   R18        3.83840   0.00041   0.00200   0.00375   0.00541   3.84381
   R19        1.81594  -0.00019  -0.00009  -0.00020  -0.00029   1.81566
   R20        2.91694  -0.00003   0.00054  -0.00217  -0.00165   2.91528
   R21        2.79862  -0.00009  -0.00002  -0.00134  -0.00136   2.79726
   R22        2.04765  -0.00002  -0.00017   0.00028   0.00011   2.04775
   R23        2.04544  -0.00008  -0.00003  -0.00011  -0.00014   2.04531
   R24        2.92031  -0.00008  -0.00009   0.00191   0.00181   2.92212
   R25        2.04841   0.00001  -0.00003   0.00018   0.00015   2.04856
   R26        2.04853   0.00003   0.00006  -0.00010  -0.00004   2.04849
   R27        2.88743  -0.00004  -0.00034   0.00202   0.00171   2.88913
   R28        2.05260   0.00032   0.00010   0.00044   0.00054   2.05314
   R29        2.04863   0.00025   0.00025   0.00028   0.00053   2.04916
   R30        2.84817  -0.00037   0.00007  -0.00124  -0.00117   2.84701
   R31        2.78211  -0.00002  -0.00046  -0.00112  -0.00156   2.78054
   R32        2.05960   0.00007   0.00008   0.00005   0.00013   2.05973
   R33        2.28718  -0.00047   0.00028  -0.00078  -0.00050   2.28669
   R34        2.48391  -0.00006  -0.00018   0.00060   0.00042   2.48433
   R35        1.91633   0.00041   0.00014   0.00074   0.00088   1.91721
   R36        3.80545   0.00060  -0.00002   0.00196   0.00194   3.80739
   R37        1.81322  -0.00012  -0.00003  -0.00017  -0.00020   1.81302
   R38        4.29847   0.00003   0.00293  -0.00564  -0.00272   4.29575
    A1        1.78892  -0.00013   0.00230   0.00492   0.00723   1.79616
    A2        1.92775  -0.00004  -0.00065  -0.00129  -0.00185   1.92590
    A3        1.95356   0.00014   0.00077  -0.00029   0.00038   1.95394
    A4        1.94204  -0.00013  -0.00155  -0.00105  -0.00243   1.93961
    A5        1.96056   0.00023  -0.00093  -0.00096  -0.00207   1.95849
    A6        1.89051  -0.00007   0.00008  -0.00114  -0.00106   1.88945
    A7        1.80716   0.00051  -0.00224   0.00426   0.00300   1.81015
    A8        1.93572  -0.00007   0.00025   0.00185   0.00175   1.93747
    A9        1.99597  -0.00041   0.00175  -0.00628  -0.00469   1.99128
   A10        1.90620  -0.00033   0.00061  -0.00113  -0.00063   1.90557
   A11        1.91775   0.00003  -0.00097  -0.00090  -0.00237   1.91537
   A12        1.89827   0.00026   0.00044   0.00227   0.00289   1.90116
   A13        1.79958   0.00057   0.00445   0.00484   0.01032   1.80990
   A14        1.97939  -0.00009  -0.00286  -0.00266  -0.00578   1.97361
   A15        1.93271  -0.00037   0.00078  -0.00099  -0.00053   1.93218
   A16        1.97346   0.00007  -0.00202   0.00031  -0.00213   1.97133
   A17        1.89589  -0.00041  -0.00005  -0.00197  -0.00219   1.89370
   A18        1.88144   0.00019  -0.00013   0.00048   0.00052   1.88196
   A19        1.85119  -0.00017   0.00028   0.00121   0.00239   1.85358
   A20        1.97253   0.00016  -0.00362  -0.00161  -0.00618   1.96635
   A21        1.94173   0.00007  -0.00185  -0.00028  -0.00222   1.93951
   A22        1.89948  -0.00009   0.00065   0.00030   0.00136   1.90084
   A23        1.93447  -0.00007  -0.00092  -0.00360  -0.00492   1.92955
   A24        1.86511   0.00009   0.00533   0.00376   0.00925   1.87436
   A25        1.88508  -0.00039  -0.00399   0.00073  -0.00257   1.88252
   A26        1.90977   0.00007   0.00134  -0.00075   0.00052   1.91029
   A27        1.96809   0.00061   0.01043   0.00745   0.01684   1.98493
   A28        1.91580   0.00021   0.00040  -0.00124  -0.00123   1.91457
   A29        1.96082  -0.00032  -0.00234  -0.00066  -0.00230   1.95852
   A30        1.82332  -0.00016  -0.00585  -0.00588  -0.01170   1.81162
   A31        2.12929   0.00015  -0.00054   0.00016   0.00019   2.12948
   A32        2.08232   0.00050   0.00060   0.00042   0.00075   2.08307
   A33        2.07157  -0.00065  -0.00010  -0.00058  -0.00095   2.07063
   A34        2.00756   0.00023  -0.00048   0.00056   0.00061   2.00817
   A35        1.98863   0.00007   0.00019  -0.00044  -0.00025   1.98837
   A36        1.83853   0.00021   0.00027  -0.00217  -0.00207   1.83646
   A37        1.94861   0.00002  -0.00017  -0.00041  -0.00054   1.94807
   A38        1.98632  -0.00014   0.00008   0.00132   0.00145   1.98777
   A39        1.88024  -0.00011  -0.00008  -0.00243  -0.00245   1.87779
   A40        1.90828  -0.00001  -0.00014   0.00323   0.00313   1.91141
   A41        1.89816   0.00004   0.00004   0.00028   0.00029   1.89845
   A42        1.84215  -0.00001   0.00002  -0.00079  -0.00094   1.84121
   A43        1.94273  -0.00001   0.00064  -0.00273  -0.00205   1.94067
   A44        1.92757  -0.00002  -0.00065   0.00192   0.00134   1.92891
   A45        1.92947   0.00009   0.00070  -0.00129  -0.00053   1.92894
   A46        1.94371  -0.00006  -0.00077   0.00282   0.00210   1.94581
   A47        1.87915   0.00000   0.00005   0.00007   0.00009   1.87923
   A48        1.78971  -0.00021  -0.00126   0.00205   0.00067   1.79038
   A49        1.93299   0.00024   0.00015   0.00047   0.00064   1.93363
   A50        1.95865  -0.00009   0.00008  -0.00006   0.00006   1.95871
   A51        1.92835   0.00001   0.00033   0.00104   0.00142   1.92977
   A52        1.96360   0.00005   0.00028  -0.00363  -0.00333   1.96028
   A53        1.88997   0.00000   0.00038   0.00021   0.00057   1.89054
   A54        2.11477  -0.00047   0.00176  -0.00405  -0.00226   2.11251
   A55        1.82555   0.00031  -0.00016   0.00271   0.00250   1.82805
   A56        1.91182  -0.00006  -0.00084  -0.00062  -0.00147   1.91034
   A57        1.89811   0.00016   0.00002   0.00050   0.00055   1.89866
   A58        1.83686   0.00022  -0.00046   0.00192   0.00144   1.83830
   A59        1.86443  -0.00015  -0.00056  -0.00016  -0.00072   1.86371
   A60        2.10397   0.00027  -0.00022   0.00100   0.00078   2.10476
   A61        2.08215  -0.00016   0.00018  -0.00125  -0.00107   2.08108
   A62        2.09586  -0.00010   0.00004   0.00036   0.00040   2.09626
   A63        1.80256  -0.00036  -0.00020  -0.00452  -0.00480   1.79776
   A64        1.86552   0.00022   0.00046   0.00190   0.00236   1.86788
   A65        2.19439  -0.00054  -0.00051  -0.00309  -0.00356   2.19083
   A66        1.87486  -0.00012  -0.00030   0.00075   0.00046   1.87532
   A67        1.93000   0.00076  -0.00069   0.00466   0.00400   1.93400
   A68        1.77831   0.00008   0.00129   0.00098   0.00225   1.78057
   A69        1.97900  -0.00012  -0.00064  -0.00075  -0.00139   1.97761
   A70        1.42547   0.00005   0.00005  -0.00091  -0.00045   1.42502
   A71        1.65366  -0.00017  -0.00513   0.00348  -0.00351   1.65015
   A72        1.55831  -0.00029  -0.00160  -0.00475  -0.00673   1.55158
   A73        2.79589  -0.00014   0.01252  -0.00955   0.00309   2.79898
   A74        1.68862   0.00010  -0.00569   0.00618   0.00011   1.68873
   A75        2.98378  -0.00024  -0.00155  -0.00566  -0.00719   2.97660
   A76        2.98419   0.00094   0.04091  -0.01022   0.03045   3.01464
    D1        0.69967  -0.00040   0.00442  -0.01672  -0.01190   0.68777
    D2       -1.34287  -0.00026   0.00482  -0.01861  -0.01365  -1.35652
    D3        2.78601  -0.00024   0.00269  -0.01836  -0.01534   2.77067
    D4       -1.37091  -0.00015   0.00526  -0.01759  -0.01218  -1.38309
    D5        2.86973  -0.00002   0.00566  -0.01949  -0.01392   2.85581
    D6        0.71542   0.00000   0.00353  -0.01924  -0.01562   0.69981
    D7        2.80425  -0.00014   0.00509  -0.01505  -0.00982   2.79443
    D8        0.76171   0.00000   0.00549  -0.01695  -0.01156   0.75015
    D9       -1.39260   0.00002   0.00336  -0.01670  -0.01325  -1.40585
   D10       -0.66093   0.00045   0.02777   0.01887   0.04638  -0.61455
   D11       -2.80129   0.00004   0.02889   0.01676   0.04538  -2.75591
   D12        1.36415   0.00012   0.03049   0.01875   0.04916   1.41331
   D13        1.39956   0.00027   0.02758   0.01964   0.04715   1.44671
   D14       -0.74080  -0.00014   0.02870   0.01752   0.04614  -0.69466
   D15       -2.85855  -0.00006   0.03030   0.01951   0.04992  -2.80863
   D16       -2.76067   0.00025   0.02592   0.01672   0.04257  -2.71809
   D17        1.38216  -0.00016   0.02704   0.01460   0.04157   1.42373
   D18       -0.73559  -0.00008   0.02865   0.01659   0.04535  -0.69024
   D19       -0.47011   0.00007  -0.03645   0.00765  -0.02902  -0.49913
   D20       -2.55493   0.00001  -0.03535   0.00914  -0.02633  -2.58126
   D21        1.70715  -0.00020  -0.03526   0.01246  -0.02221   1.68493
   D22        1.59304   0.00011  -0.03706   0.01150  -0.02572   1.56732
   D23       -0.49178   0.00004  -0.03596   0.01299  -0.02302  -0.51481
   D24       -2.51289  -0.00017  -0.03586   0.01631  -0.01891  -2.53179
   D25       -2.60927   0.00025  -0.03673   0.01305  -0.02400  -2.63326
   D26        1.58909   0.00018  -0.03563   0.01454  -0.02130   1.56779
   D27       -0.43201  -0.00003  -0.03553   0.01786  -0.01718  -0.44920
   D28        0.38015  -0.00041  -0.04960  -0.01463  -0.06414   0.31602
   D29       -1.69966  -0.00028  -0.04854  -0.01487  -0.06384  -1.76350
   D30        2.48518  -0.00056  -0.05157  -0.01840  -0.06986   2.41532
   D31        2.52448  -0.00010  -0.05129  -0.01452  -0.06559   2.45889
   D32        0.44466   0.00002  -0.05023  -0.01476  -0.06529   0.37937
   D33       -1.65368  -0.00025  -0.05326  -0.01829  -0.07131  -1.72499
   D34       -1.67103  -0.00010  -0.05274  -0.01506  -0.06775  -1.73878
   D35        2.53234   0.00003  -0.05168  -0.01530  -0.06745   2.46489
   D36        0.43400  -0.00025  -0.05471  -0.01883  -0.07348   0.36052
   D37        0.05364   0.00014   0.05330   0.00418   0.05754   0.11117
   D38        2.13464   0.00012   0.05279   0.00300   0.05594   2.19058
   D39       -2.12795  -0.00014   0.04448  -0.00544   0.03941  -2.08854
   D40        2.18084   0.00018   0.04950   0.00313   0.05231   2.23315
   D41       -2.02134   0.00016   0.04899   0.00194   0.05071  -1.97063
   D42       -0.00075  -0.00010   0.04069  -0.00650   0.03418   0.03343
   D43       -2.05609   0.00020   0.05587   0.00580   0.06152  -1.99457
   D44        0.02491   0.00018   0.05536   0.00462   0.05993   0.08484
   D45        2.04551  -0.00008   0.04705  -0.00382   0.04339   2.08890
   D46        2.00377   0.00008  -0.02888  -0.00006  -0.02838   1.97539
   D47       -1.13932  -0.00026  -0.02368   0.00006  -0.02301  -1.16233
   D48       -0.04792   0.00025  -0.02747  -0.00078  -0.02850  -0.07641
   D49        3.09218  -0.00009  -0.02227  -0.00066  -0.02313   3.06905
   D50       -2.13781   0.00033  -0.02981   0.00120  -0.02865  -2.16646
   D51        1.00229  -0.00002  -0.02461   0.00132  -0.02329   0.97900
   D52       -2.10969   0.00026  -0.03469   0.00196  -0.03340  -2.14309
   D53        1.37422   0.00037  -0.04910   0.01229  -0.03738   1.33685
   D54        0.02557  -0.00003  -0.03388   0.00804  -0.02577  -0.00020
   D55       -2.77370   0.00008  -0.04829   0.01837  -0.02975  -2.80345
   D56        2.10126  -0.00005  -0.03805   0.00261  -0.03549   2.06577
   D57       -0.69801   0.00006  -0.05246   0.01294  -0.03947  -0.73748
   D58        0.07214  -0.00028  -0.00088   0.00781   0.00740   0.07955
   D59       -3.06796   0.00006  -0.00605   0.00769   0.00207  -3.06589
   D60       -0.01638  -0.00006  -0.00774  -0.00694  -0.01469  -0.03107
   D61        3.12377  -0.00039  -0.00270  -0.00682  -0.00951   3.11426
   D62       -0.05362   0.00016   0.02008  -0.00886   0.01087  -0.04276
   D63       -3.03781  -0.00079  -0.02084   0.00135  -0.01959  -3.05740
   D64        1.35700  -0.00014  -0.00818   0.00472  -0.00296   1.35403
   D65        0.22974   0.00007  -0.00591   0.03975   0.03386   0.26360
   D66       -1.86423  -0.00003  -0.00712   0.04328   0.03619  -1.82804
   D67        2.33257  -0.00002  -0.00717   0.04370   0.03653   2.36910
   D68       -1.80627   0.00007  -0.00589   0.04411   0.03824  -1.76803
   D69        2.38295  -0.00003  -0.00710   0.04764   0.04057   2.42351
   D70        0.29656  -0.00002  -0.00715   0.04806   0.04091   0.33747
   D71        2.31989   0.00011  -0.00587   0.04304   0.03716   2.35705
   D72        0.22591   0.00001  -0.00708   0.04657   0.03949   0.26541
   D73       -1.86048   0.00002  -0.00713   0.04699   0.03984  -1.82064
   D74       -0.61583   0.00001   0.00297  -0.02651  -0.02353  -0.63935
   D75        1.35900  -0.00019   0.00273  -0.02690  -0.02418   1.33482
   D76       -2.84862  -0.00026   0.00465  -0.02590  -0.02125  -2.86987
   D77        1.46625   0.00009   0.00287  -0.02931  -0.02643   1.43983
   D78       -2.84210  -0.00012   0.00264  -0.02970  -0.02708  -2.86918
   D79       -0.76654  -0.00018   0.00456  -0.02870  -0.02415  -0.79069
   D80       -2.75690   0.00006   0.00280  -0.02859  -0.02576  -2.78266
   D81       -0.78207  -0.00015   0.00256  -0.02897  -0.02641  -0.80848
   D82        1.29349  -0.00021   0.00449  -0.02798  -0.02348   1.27001
   D83        0.22719  -0.00001   0.00642  -0.03683  -0.03038   0.19681
   D84       -1.83031  -0.00002   0.00667  -0.03937  -0.03268  -1.86299
   D85        2.33841  -0.00013   0.00602  -0.03993  -0.03391   2.30450
   D86        2.32987   0.00002   0.00759  -0.04128  -0.03369   2.29618
   D87        0.27237   0.00002   0.00783  -0.04382  -0.03599   0.23638
   D88       -1.84210  -0.00009   0.00719  -0.04438  -0.03722  -1.87931
   D89       -1.86503   0.00005   0.00761  -0.04020  -0.03256  -1.89760
   D90        2.36065   0.00004   0.00785  -0.04274  -0.03487   2.32579
   D91        0.24619  -0.00007   0.00721  -0.04330  -0.03609   0.21010
   D92       -2.76209  -0.00030  -0.00618   0.02094   0.01476  -2.74733
   D93       -0.61399  -0.00013  -0.00505   0.02118   0.01614  -0.59784
   D94        1.37901  -0.00018  -0.00615   0.02208   0.01593   1.39494
   D95       -0.70130  -0.00013  -0.00655   0.02306   0.01651  -0.68480
   D96        1.44680   0.00004  -0.00542   0.02330   0.01789   1.46469
   D97       -2.84338  -0.00001  -0.00652   0.02421   0.01767  -2.82571
   D98        1.41328  -0.00009  -0.00564   0.02158   0.01595   1.42924
   D99       -2.72179   0.00008  -0.00451   0.02182   0.01734  -2.70446
   D100      -0.72880   0.00003  -0.00561   0.02273   0.01712  -0.71168
   D101       2.53593  -0.00003   0.00697  -0.01099  -0.00403   2.53190
   D102      -0.65847   0.00009   0.00714  -0.00845  -0.00132  -0.65979
   D103       0.42250  -0.00025   0.00583  -0.01213  -0.00630   0.41621
   D104      -2.77190  -0.00013   0.00600  -0.00959  -0.00358  -2.77548
   D105      -1.57001  -0.00026   0.00669  -0.01312  -0.00643  -1.57645
   D106       1.51877  -0.00014   0.00686  -0.01058  -0.00372   1.51505
   D107       0.77569   0.00007   0.00155   0.00280   0.00430   0.77999
   D108      -1.19234   0.00003   0.00124   0.00238   0.00359  -1.18874
   D109      -3.11909  -0.00036   0.00021  -0.00137  -0.00119  -3.12028
   D110       3.05828  -0.00019   0.00362  -0.00005   0.00355   3.06184
   D111       1.09026  -0.00023   0.00331  -0.00048   0.00284   1.09310
   D112      -0.83649  -0.00062   0.00229  -0.00422  -0.00194  -0.83843
   D113      -1.25048   0.00007   0.00282   0.00232   0.00512  -1.24536
   D114       3.06468   0.00003   0.00251   0.00190   0.00441   3.06910
   D115       1.13793  -0.00037   0.00148  -0.00185  -0.00037   1.13756
   D116       0.06510  -0.00020  -0.00064  -0.00615  -0.00678   0.05831
   D117      -3.12905  -0.00006  -0.00048  -0.00360  -0.00407  -3.13313
   D118      -1.74586  -0.00006  -0.01926   0.00165  -0.01756  -1.76342
   D119       1.06560  -0.00026  -0.00829  -0.00806  -0.01643   1.04917
   D120       2.35716   0.00017  -0.01768   0.00637  -0.01122   2.34595
   D121      -1.11456  -0.00003  -0.00671  -0.00334  -0.01009  -1.12464
   D122       0.36842  -0.00004  -0.01772   0.00318  -0.01448   0.35394
   D123      -3.10330  -0.00024  -0.00674  -0.00654  -0.01335  -3.11665
         Item               Value     Threshold  Converged?
 Maximum Force            0.001352     0.000450     NO 
 RMS     Force            0.000260     0.000300     YES
 Maximum Displacement     0.240759     0.001800     NO 
 RMS     Displacement     0.046794     0.001200     NO 
 Predicted change in Energy=-5.873071D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar  9 01:08:07 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.926012   -1.255964    1.281609
      2          6           0       -2.414335   -1.773977   -0.047296
      3          6           0       -3.769353   -0.051544    0.876033
      4          1           0       -2.096002   -0.957255    1.915380
      5          1           0       -3.506199   -2.002774    1.811405
      6          6           0       -3.005366    0.540563   -0.332543
      7          1           0       -3.905789    0.662169    1.680788
      8          1           0       -4.751493   -0.366411    0.541493
      9          7           0       -2.103352   -0.530462   -0.816385
     10          1           0       -3.184556   -2.333307   -0.569709
     11          1           0       -1.526603   -2.387431    0.030086
     12          1           0       -2.265538   -0.693649   -1.799059
     13          6           0       -2.178067    1.746601    0.037009
     14          1           0       -3.690918    0.845385   -1.117775
     15          8           0       -0.958673    1.730495   -0.000357
     16          8           0       -2.776838    2.840972    0.412535
     17          1           0       -3.735913    2.786266    0.394501
     18          6           0        2.624221    1.353943   -1.260588
     19          6           0        3.988472    1.378143   -0.540752
     20          6           0        3.834472    0.426599    0.668358
     21          1           0        4.237916    2.379014   -0.207290
     22          1           0        4.776164    1.047783   -1.208203
     23          6           0        2.508683   -0.275202    0.373085
     24          1           0        3.770444    0.988837    1.595839
     25          1           0        4.660637   -0.271106    0.749070
     26          6           0        1.701374   -0.906865    1.477173
     27          7           0        1.684356    0.746270   -0.291816
     28          1           0        2.646923    0.718098   -2.137758
     29          1           0        2.263431    2.332725   -1.549127
     30          1           0        1.467177    1.458047    0.397752
     31          8           0        0.491926   -0.892687    1.441297
     32          8           0        2.324888   -1.525638    2.455260
     33          1           0        3.280550   -1.469501    2.391811
     34         29           0       -0.141686    0.017337   -0.731792
     35         17           0        0.550599   -1.562497   -2.212460
     36          1           0        2.672775   -1.069838   -0.354680
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515301   0.000000
     3  C    1.525236   2.378105   0.000000
     4  H    1.086189   2.149527   2.168100   0.000000
     5  H    1.083986   2.167782   2.179786   1.758571   0.000000
     6  C    2.416463   2.405780   1.547554   2.850186   3.363913
     7  H    2.190557   3.338489   1.084265   2.439855   2.697897
     8  H    2.161356   2.791097   1.084277   3.047670   2.416840
     9  N    2.367425   1.494837   2.422643   2.764913   3.322794
    10  H    2.157520   1.085820   2.763801   3.042060   2.425367
    11  H    2.192002   1.081842   3.346927   2.433916   2.690698
    12  H    3.200460   2.063474   3.135264   3.727638   4.035901
    13  C    3.335243   3.529504   2.543517   3.293304   4.355482
    14  H    3.279908   3.104295   2.187671   3.872118   4.089771
    15  O    3.799052   3.795060   3.441460   3.491070   4.869257
    16  O    4.190756   4.651947   3.092987   4.141089   5.094181
    17  H    4.216933   4.768393   2.878569   4.360772   4.999528
    18  C    6.639237   6.053347   6.886097   6.140759   7.634575
    19  C    7.620341   7.153692   8.014683   6.964732   8.551802
    20  C    6.993656   6.663504   7.621673   6.216159   7.816255
    21  H    8.170175   7.843812   8.437865   7.466923   9.123953
    22  H    8.416051   7.811102   8.864447   7.810481   9.328529
    23  C    5.596715   5.163251   6.302121   4.903774   6.421221
    24  H    7.069681   6.970260   7.645198   6.189069   7.870561
    25  H    7.668819   7.276541   8.433805   6.890809   8.415725
    26  C    4.644654   4.473807   5.569722   3.822909   5.332123
    27  N    5.266887   4.817749   5.634121   4.697320   6.238801
    28  H    6.829831   6.016378   7.130490   6.459882   7.801278
    29  H    6.915350   6.403280   6.925361   6.467722   7.961052
    30  H    5.239005   5.070522   5.470729   4.564332   6.221749
    31  O    3.440897   3.382150   4.380131   2.631786   4.165846
    32  O    5.387219   5.365138   6.465810   4.489856   5.885897
    33  H    6.308689   6.202715   7.349104   5.421872   6.832365
    34  Cu   3.664362   2.973596   3.968604   3.431720   4.676392
    35  Cl   4.938552   3.677430   5.521209   4.940635   5.730875
    36  H    5.835966   5.144803   6.637213   5.282716   6.613774
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208857   0.000000
     8  H    2.153022   1.752479   0.000000
     9  N    1.481495   3.302577   2.980503   0.000000
    10  H    2.889202   3.815466   2.749317   2.116626   0.000000
    11  H    3.300210   4.205401   3.840049   2.120728   1.763942
    12  H    2.054579   4.078970   3.430051   1.009249   2.245969
    13  C    1.508483   2.619737   3.367766   2.432875   4.245795
    14  H    1.086042   2.812773   2.312238   2.122300   3.265098
    15  O    2.390657   3.557114   4.367620   2.662352   4.668320
    16  O    2.428837   2.762278   3.768714   3.651081   5.282443
    17  H    2.470926   2.489012   3.315476   3.890011   5.238676
    18  C    5.763255   7.195225   7.785132   5.108644   6.914841
    19  C    7.046890   8.232084   8.977846   6.389762   8.076387
    20  C    6.913622   7.809746   8.623442   6.195012   7.643078
    21  H    7.474004   8.534186   9.429079   7.003408   8.799456
    22  H    7.847054   9.158126   9.789670   7.069096   8.672515
    23  C    5.618552   6.613184   7.262703   4.769787   6.126797
    24  H    7.059122   7.683650   8.693202   6.529056   8.006139
    25  H    7.784362   8.667338   9.414902   6.947623   8.218206
    26  C    5.246286   5.826113   6.542712   4.458478   5.486053
    27  N    4.694408   5.928571   6.584271   4.031370   5.767783
    28  H    5.936218   7.584355   7.942991   5.086260   6.765796
    29  H    5.696678   7.161171   7.801614   5.272906   7.239591
    30  H    4.623716   5.581072   6.482374   4.263447   6.078567
    31  O    4.175137   4.670635   5.346033   3.458873   4.431259
    32  O    6.360240   6.648883   7.421691   5.594939   6.336935
    33  H    7.139692   7.529478   8.315901   6.337248   7.163405
    34  Cu   2.938337   4.517169   4.797795   2.038473   3.848487
    35  Cl   4.538924   6.321859   6.093198   3.171368   4.152609
    36  H    5.902133   7.100738   7.511172   4.828611   5.995909
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.600134   0.000000
    13  C    4.185054   3.055097   0.000000
    14  H    4.056223   2.205557   2.105810   0.000000
    15  O    4.157016   3.289331   1.220073   3.081754   0.000000
    16  O    5.389393   4.200729   1.302764   2.675773   2.170107
    17  H    5.637463   4.368469   1.906722   2.460899   2.997270
    18  C    5.735247   5.328445   4.989981   6.337192   3.816687
    19  C    6.702347   6.707331   6.204496   7.719444   4.989030
    20  C    6.088290   6.674819   6.188023   7.745782   5.012141
    21  H    7.483651   7.366811   6.451703   8.126956   5.240986
    22  H    7.284156   7.277860   7.099312   8.469983   5.900283
    23  C    4.567570   5.261796   5.115297   6.474059   4.023038
    24  H    6.473753   7.126652   6.195881   7.940793   5.046032
    25  H    6.578579   7.392117   7.165616   8.630187   6.012045
    26  C    3.834836   5.149325   4.915792   6.235459   4.026737
    27  N    4.498217   4.466185   4.003386   5.439265   2.835356
    28  H    5.635794   5.122500   5.391471   6.420653   4.312047
    29  H    6.256048   5.452793   4.752502   6.152439   3.625371
    30  H    4.887290   4.836211   3.674399   5.410926   2.473351
    31  O    2.881013   4.259475   4.008332   5.202492   3.326212
    32  O    4.632293   6.313751   6.068945   7.387710   5.235860
    33  H    5.434065   6.994600   6.759061   8.141085   5.825243
    34  Cu   2.877735   2.480988   2.779975   3.664927   2.034054
    35  Cl   3.166116   2.975974   4.843125   4.998669   4.244419
    36  H    4.418017   5.158942   5.622848   6.689318   4.599437
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960803   0.000000
    18  C    5.846540   6.726230   0.000000
    19  C    6.986991   7.907189   1.542702   0.000000
    20  C    7.043015   7.934340   2.458761   1.546317   0.000000
    21  H    7.057221   8.006870   2.182709   1.084049   2.177488
    22  H    7.930331   8.834389   2.174244   1.084014   2.189551
    23  C    6.135865   6.954713   2.310054   2.399671   1.528864
    24  H    6.906338   7.811489   3.099403   2.182685   1.086477
    25  H    8.069345   8.942891   3.290364   2.198969   1.084369
    26  C    5.935833   6.661492   3.668546   3.811049   2.642425
    27  N    4.978568   5.831975   1.480247   2.402121   2.376367
    28  H    6.358284   7.171489   1.083625   2.187657   3.060969
    29  H    5.432379   6.322620   1.082330   2.214456   3.319446
    30  H    4.463672   5.369947   2.024766   2.691487   2.596381
    31  O    5.067877   5.701324   4.110256   4.616385   3.675671
    32  O    7.019090   7.718326   4.710532   4.491719   3.046816
    33  H    7.693482   8.445801   4.662898   4.148512   2.621510
    34  Cu   4.028204   4.674823   3.117112   4.352758   4.235298
    35  Cl   6.111708   6.639440   3.702917   4.822960   4.799941
    36  H    6.751395   7.516788   2.587999   2.785370   2.153013
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750347   0.000000
    23  C    3.220550   3.064674   0.000000
    24  H    2.324305   2.979530   2.164477   0.000000
    25  H    2.848939   2.362992   2.184556   1.759806   0.000000
    26  C    4.479784   4.526171   1.506571   2.808704   3.113127
    27  N    3.032106   3.238820   1.471399   2.823799   3.313117
    28  H    3.002767   2.346579   2.703717   3.908368   3.656138
    29  H    2.387732   2.842733   3.249051   3.737369   4.219981
    30  H    2.981820   3.700919   2.022250   2.638296   3.648504
    31  O    5.239686   5.398144   2.364249   3.783212   4.271263
    32  O    5.098545   5.104137   2.435739   3.025033   3.152881
    33  H    4.741618   4.640440   2.469288   2.630018   2.457517
    34  Cu   5.003353   5.047181   2.886311   4.654723   5.033732
    35  Cl   5.757823   5.067296   3.489451   5.601772   5.227883
    36  H    3.790247   3.104362   1.089961   3.040977   2.409944
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.421253   0.000000
    28  H    4.074591   2.082026   0.000000
    29  H    4.468706   2.105468   1.760844   0.000000
    30  H    2.610135   1.014543   2.892773   2.278029   0.000000
    31  O    1.210063   2.666786   4.477529   4.741744   2.750646
    32  O    1.314650   3.621916   5.121901   5.561102   3.724431
    33  H    1.909691   3.828751   5.069918   5.569780   3.979338
    34  Cu   3.021679   2.014784   3.200648   3.437099   2.437204
    35  Cl   3.920143   3.210091   3.098591   4.306571   4.095975
    36  H    2.079872   2.068616   2.525222   3.629283   2.899970
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188264   0.000000
    33  H    3.002102   0.959410   0.000000
    34  Cu   2.439656   4.315329   4.866137   0.000000
    35  Cl   3.715108   4.993703   5.353559   2.273215   0.000000
    36  H    2.830728   2.867847   2.841186   3.040618   2.863161
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 6.41D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.909049   -1.650739    0.882868
      2          6           0       -2.368311   -1.752008   -0.529041
      3          6           0       -3.770458   -0.393214    0.828548
      4          1           0       -2.094255   -1.536911    1.592066
      5          1           0       -3.481652   -2.527989    1.161405
      6          6           0       -3.001384    0.536270   -0.140735
      7          1           0       -3.932540    0.053381    1.803183
      8          1           0       -4.741261   -0.611832    0.397961
      9          7           0       -2.071364   -0.334017   -0.897365
     10          1           0       -3.119705   -2.146653   -1.206291
     11          1           0       -1.469681   -2.348053   -0.616079
     12          1           0       -2.216293   -0.206681   -1.888004
     13          6           0       -2.203688    1.594902    0.579334
     14          1           0       -3.681679    1.046028   -0.816629
     15          8           0       -0.983807    1.608654    0.562554
     16          8           0       -2.829485    2.523582    1.245011
     17          1           0       -3.786922    2.462109    1.193262
     18          6           0        2.623422    1.668797   -0.682989
     19          6           0        3.976564    1.502996    0.039126
     20          6           0        3.824471    0.238659    0.916289
     21          1           0        4.201193    2.367192    0.653838
     22          1           0        4.780095    1.392953   -0.680121
     23          6           0        2.517301   -0.366691    0.404153
     24          1           0        3.736060    0.505732    1.965712
     25          1           0        4.663190   -0.439876    0.806757
     26          6           0        1.707192   -1.304266    1.261142
     27          7           0        1.682238    0.791548    0.048953
     28          1           0        2.671277    1.316054   -1.706475
     29          1           0        2.247269    2.683659   -0.681563
     30          1           0        1.441110    1.268591    0.911267
     31          8           0        0.498333   -1.298407    1.207488
     32          8           0        2.329007   -2.171395    2.029087
     33          1           0        3.284160   -2.084900    2.003236
     34         29           0       -0.122440    0.194837   -0.619200
     35         17           0        0.622233   -0.875343   -2.481372
     36          1           0        2.707557   -0.912682   -0.519812
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5137160      0.2425966      0.2353474
 Leave Link  202 at Wed Mar  9 01:08:07 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2180.5372267026 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2511
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.42D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     209
 GePol: Fraction of low-weight points (<1% of avg)   =       8.32%
 GePol: Cavity surface area                          =    331.495 Ang**2
 GePol: Cavity volume                                =    368.059 Ang**3
 Leave Link  301 at Wed Mar  9 01:08:07 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.90D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.73D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Wed Mar  9 01:08:08 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar  9 01:08:09 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999653    0.026112   -0.002939    0.001730 Ang=   3.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84932498968    
 Leave Link  401 at Wed Mar  9 01:08:20 2022, MaxMem=  1073741824 cpu:        44.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18915363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2511.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.36D-15 for   2078    100.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2498.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.55D-10 for   1882   1869.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for     96.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.16D-15 for   2193      2.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    200.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.87D-16 for   2465    192.
 E= -2902.31681345638    
 DIIS: error= 4.13D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31681345638     IErMin= 1 ErrMin= 4.13D-03
 ErrMax= 4.13D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-02 BMatP= 4.63D-02
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.13D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 GapD=    0.492 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.27D-03 MaxDP=2.91D-01              OVMax= 1.58D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.54D-03    CP:  1.04D+00
 E= -2902.32409893886     Delta-E=       -0.007285482480 Rises=F Damp=F
 DIIS: error= 2.85D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32409893886     IErMin= 2 ErrMin= 2.85D-04
 ErrMax= 2.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-04 BMatP= 4.63D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
 Coeff-Com: -0.478D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.477D-01 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.47D-04 MaxDP=6.01D-02 DE=-7.29D-03 OVMax= 3.51D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.10D-04    CP:  1.05D+00  1.13D+00
 E= -2902.32435145285     Delta-E=       -0.000252513982 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32435145285     IErMin= 3 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-05 BMatP= 4.97D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com: -0.144D-01 0.156D+00 0.858D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.144D-01 0.156D+00 0.859D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.58D-05 MaxDP=3.88D-03 DE=-2.53D-04 OVMax= 1.18D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.34D-05    CP:  1.05D+00  1.14D+00  9.63D-01
 E= -2902.32436233841     Delta-E=       -0.000010885560 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32436233841     IErMin= 3 ErrMin= 1.18D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-05 BMatP= 7.39D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.841D-04-0.929D-01 0.496D+00 0.597D+00
 Coeff-En:   0.000D+00 0.000D+00 0.232D+00 0.768D+00
 Coeff:     -0.840D-04-0.928D-01 0.495D+00 0.597D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.34D-05 MaxDP=8.11D-03 DE=-1.09D-05 OVMax= 6.43D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.81D-05    CP:  1.05D+00  1.15D+00  1.10D+00  5.80D-01
 E= -2902.32437231026     Delta-E=       -0.000009971852 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32437231026     IErMin= 5 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 5.87D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.552D-03-0.552D-01 0.221D+00 0.312D+00 0.522D+00
 Coeff:      0.552D-03-0.552D-01 0.221D+00 0.312D+00 0.522D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=1.86D-03 DE=-9.97D-06 OVMax= 1.80D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.17D-06    CP:  1.05D+00  1.15D+00  1.10D+00  6.93D-01  5.65D-01
 E= -2902.32437296600     Delta-E=       -0.000000655738 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32437296600     IErMin= 6 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 3.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-03-0.868D-02 0.186D-01 0.373D-01 0.179D+00 0.774D+00
 Coeff:      0.212D-03-0.868D-02 0.186D-01 0.373D-01 0.179D+00 0.774D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.61D-06 MaxDP=4.90D-04 DE=-6.56D-07 OVMax= 2.13D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.45D-06    CP:  1.05D+00  1.15D+00  1.11D+00  6.63D-01  6.95D-01
                    CP:  1.02D+00
 E= -2902.32437326571     Delta-E=       -0.000000299712 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32437326571     IErMin= 6 ErrMin= 1.10D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 3.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.996D-04 0.164D-01-0.741D-01-0.993D-01-0.958D-01 0.401D+00
 Coeff-Com:  0.852D+00
 Coeff:     -0.996D-04 0.164D-01-0.741D-01-0.993D-01-0.958D-01 0.401D+00
 Coeff:      0.852D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.65D-06 MaxDP=5.45D-04 DE=-3.00D-07 OVMax= 2.66D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.70D-06    CP:  1.05D+00  1.14D+00  1.10D+00  6.80D-01  6.96D-01
                    CP:  1.31D+00  1.40D+00
 E= -2902.32437358640     Delta-E=       -0.000000320688 Rises=F Damp=F
 DIIS: error= 9.44D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32437358640     IErMin= 8 ErrMin= 9.44D-06
 ErrMax= 9.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 2.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.969D-04 0.145D-02 0.579D-02 0.138D-03-0.746D-01-0.543D+00
 Coeff-Com: -0.135D+00 0.174D+01
 Coeff:     -0.969D-04 0.145D-02 0.579D-02 0.138D-03-0.746D-01-0.543D+00
 Coeff:     -0.135D+00 0.174D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.90D-06 MaxDP=5.03D-04 DE=-3.21D-07 OVMax= 4.79D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  1.05D+00  1.14D+00  1.10D+00  6.67D-01  7.79D-01
                    CP:  1.50D+00  2.34D+00  2.43D+00
 E= -2902.32437402386     Delta-E=       -0.000000437463 Rises=F Damp=F
 DIIS: error= 6.87D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32437402386     IErMin= 9 ErrMin= 6.87D-06
 ErrMax= 6.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-08 BMatP= 1.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.492D-04-0.157D-01 0.771D-01 0.101D+00 0.547D-01-0.672D+00
 Coeff-Com: -0.975D+00 0.923D+00 0.151D+01
 Coeff:      0.492D-04-0.157D-01 0.771D-01 0.101D+00 0.547D-01-0.672D+00
 Coeff:     -0.975D+00 0.923D+00 0.151D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.74D-06 MaxDP=1.08D-03 DE=-4.37D-07 OVMax= 7.01D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.91D-06    CP:  1.05D+00  1.14D+00  1.08D+00  6.58D-01  8.31D-01
                    CP:  1.74D+00  3.00D+00  3.00D+00  1.90D+00
 E= -2902.32437439630     Delta-E=       -0.000000372437 Rises=F Damp=F
 DIIS: error= 2.88D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32437439630     IErMin=10 ErrMin= 2.88D-06
 ErrMax= 2.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 7.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.616D-04-0.730D-02 0.298D-01 0.428D-01 0.523D-01-0.591D-01
 Coeff-Com: -0.364D+00-0.315D+00 0.626D+00 0.995D+00
 Coeff:      0.616D-04-0.730D-02 0.298D-01 0.428D-01 0.523D-01-0.591D-01
 Coeff:     -0.364D+00-0.315D+00 0.626D+00 0.995D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.79D-06 MaxDP=4.55D-04 DE=-3.72D-07 OVMax= 3.44D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.12D-07    CP:  1.05D+00  1.14D+00  1.08D+00  6.50D-01  8.57D-01
                    CP:  1.86D+00  3.00D+00  3.00D+00  2.47D+00  1.64D+00
 E= -2902.32437446760     Delta-E=       -0.000000071304 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32437446760     IErMin=11 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-05 0.202D-02-0.118D-01-0.139D-01 0.163D-03 0.159D+00
 Coeff-Com:  0.155D+00-0.334D+00-0.217D+00 0.279D+00 0.982D+00
 Coeff:      0.439D-05 0.202D-02-0.118D-01-0.139D-01 0.163D-03 0.159D+00
 Coeff:      0.155D+00-0.334D+00-0.217D+00 0.279D+00 0.982D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.83D-04 DE=-7.13D-08 OVMax= 1.04D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.63D-07    CP:  1.05D+00  1.14D+00  1.08D+00  6.49D-01  8.71D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  2.69D+00  1.84D+00
                    CP:  1.09D+00
 E= -2902.32437447537     Delta-E=       -0.000000007767 Rises=F Damp=F
 DIIS: error= 6.17D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32437447537     IErMin=12 ErrMin= 6.17D-07
 ErrMax= 6.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 3.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.708D-05 0.178D-02-0.856D-02-0.110D-01-0.796D-02 0.684D-01
 Coeff-Com:  0.105D+00-0.759D-01-0.169D+00-0.349D-01 0.360D+00 0.772D+00
 Coeff:     -0.708D-05 0.178D-02-0.856D-02-0.110D-01-0.796D-02 0.684D-01
 Coeff:      0.105D+00-0.759D-01-0.169D+00-0.349D-01 0.360D+00 0.772D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=1.91D-05 DE=-7.77D-09 OVMax= 3.05D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.05D+00  1.14D+00  1.08D+00  6.49D-01  8.72D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  2.71D+00  1.86D+00
                    CP:  1.13D+00  1.29D+00
 E= -2902.32437447665     Delta-E=       -0.000000001281 Rises=F Damp=F
 DIIS: error= 5.76D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32437447665     IErMin=13 ErrMin= 5.76D-07
 ErrMax= 5.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.324D-05 0.232D-04 0.413D-03 0.289D-03-0.274D-02-0.186D-01
 Coeff-Com: -0.102D-01 0.628D-01 0.411D-02-0.789D-01-0.135D+00 0.225D+00
 Coeff-Com:  0.954D+00
 Coeff:     -0.324D-05 0.232D-04 0.413D-03 0.289D-03-0.274D-02-0.186D-01
 Coeff:     -0.102D-01 0.628D-01 0.411D-02-0.789D-01-0.135D+00 0.225D+00
 Coeff:      0.954D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=1.42D-05 DE=-1.28D-09 OVMax= 2.47D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.32D-08    CP:  1.05D+00  1.14D+00  1.08D+00  6.50D-01  8.70D-01
                    CP:  1.90D+00  3.00D+00  3.00D+00  2.70D+00  1.85D+00
                    CP:  1.15D+00  1.48D+00  1.46D+00
 E= -2902.32437447768     Delta-E=       -0.000000001035 Rises=F Damp=F
 DIIS: error= 4.93D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32437447768     IErMin=14 ErrMin= 4.93D-07
 ErrMax= 4.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 5.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.498D-05-0.148D-02 0.726D-02 0.925D-02 0.561D-02-0.623D-01
 Coeff-Com: -0.914D-01 0.832D-01 0.142D+00 0.360D-02-0.338D+00-0.566D+00
 Coeff-Com:  0.298D+00 0.151D+01
 Coeff:      0.498D-05-0.148D-02 0.726D-02 0.925D-02 0.561D-02-0.623D-01
 Coeff:     -0.914D-01 0.832D-01 0.142D+00 0.360D-02-0.338D+00-0.566D+00
 Coeff:      0.298D+00 0.151D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.62D-07 MaxDP=2.74D-05 DE=-1.04D-09 OVMax= 4.41D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.01D-08    CP:  1.05D+00  1.14D+00  1.08D+00  6.50D-01  8.68D-01
                    CP:  1.90D+00  3.00D+00  3.00D+00  2.68D+00  1.83D+00
                    CP:  1.18D+00  1.75D+00  2.37D+00  2.34D+00
 E= -2902.32437447914     Delta-E=       -0.000000001452 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32437447914     IErMin=15 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 4.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-05-0.390D-03 0.136D-02 0.191D-02 0.439D-02 0.345D-02
 Coeff-Com: -0.982D-02-0.469D-01 0.306D-01 0.839D-01 0.577D-01-0.372D+00
 Coeff-Com: -0.959D+00 0.377D+00 0.183D+01
 Coeff:      0.464D-05-0.390D-03 0.136D-02 0.191D-02 0.439D-02 0.345D-02
 Coeff:     -0.982D-02-0.469D-01 0.306D-01 0.839D-01 0.577D-01-0.372D+00
 Coeff:     -0.959D+00 0.377D+00 0.183D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.64D-07 MaxDP=4.42D-05 DE=-1.45D-09 OVMax= 6.75D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.81D-07    CP:  1.05D+00  1.14D+00  1.08D+00  6.50D-01  8.66D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  2.66D+00  1.80D+00
                    CP:  1.18D+00  2.06D+00  3.00D+00  3.00D+00  2.63D+00
 E= -2902.32437448038     Delta-E=       -0.000000001239 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32437448038     IErMin=16 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 2.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-06 0.474D-03-0.248D-02-0.316D-02-0.536D-03 0.255D-01
 Coeff-Com:  0.351D-01-0.505D-01-0.458D-01 0.252D-01 0.154D+00 0.119D+00
 Coeff-Com: -0.422D+00-0.492D+00 0.562D+00 0.110D+01
 Coeff:     -0.493D-06 0.474D-03-0.248D-02-0.316D-02-0.536D-03 0.255D-01
 Coeff:      0.351D-01-0.505D-01-0.458D-01 0.252D-01 0.154D+00 0.119D+00
 Coeff:     -0.422D+00-0.492D+00 0.562D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=2.04D-05 DE=-1.24D-09 OVMax= 3.15D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.15D-08    CP:  1.05D+00  1.14D+00  1.08D+00  6.51D-01  8.65D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  2.66D+00  1.79D+00
                    CP:  1.18D+00  2.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00
 E= -2902.32437448062     Delta-E=       -0.000000000240 Rises=F Damp=F
 DIIS: error= 3.19D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.32437448062     IErMin=17 ErrMin= 3.19D-08
 ErrMax= 3.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-12 BMatP= 4.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.807D-06 0.221D-03-0.106D-02-0.140D-02-0.588D-03 0.803D-02
 Coeff-Com:  0.144D-01-0.126D-01-0.195D-01-0.230D-02 0.465D-01 0.914D-01
 Coeff-Com: -0.229D-01-0.224D+00-0.422D-01 0.386D+00 0.780D+00
 Coeff:     -0.807D-06 0.221D-03-0.106D-02-0.140D-02-0.588D-03 0.803D-02
 Coeff:      0.144D-01-0.126D-01-0.195D-01-0.230D-02 0.465D-01 0.914D-01
 Coeff:     -0.229D-01-0.224D+00-0.422D-01 0.386D+00 0.780D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.25D-08 MaxDP=7.20D-06 DE=-2.40D-10 OVMax= 4.67D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.05D+00  1.14D+00  1.08D+00  6.51D-01  8.65D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  2.66D+00  1.79D+00
                    CP:  1.18D+00  2.17D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.29D+00
 E= -2902.32437448062     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.53D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.32437448062     IErMin=18 ErrMin= 1.53D-08
 ErrMax= 1.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 7.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-07-0.535D-04 0.296D-03 0.350D-03 0.135D-03-0.380D-02
 Coeff-Com: -0.379D-02 0.680D-02 0.611D-02-0.527D-02-0.216D-01-0.747D-02
 Coeff-Com:  0.748D-01 0.566D-01-0.111D+00-0.145D+00 0.130D+00 0.102D+01
 Coeff:     -0.319D-07-0.535D-04 0.296D-03 0.350D-03 0.135D-03-0.380D-02
 Coeff:     -0.379D-02 0.680D-02 0.611D-02-0.527D-02-0.216D-01-0.747D-02
 Coeff:      0.748D-01 0.566D-01-0.111D+00-0.145D+00 0.130D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=2.68D-06 DE=-6.37D-12 OVMax= 9.62D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.70D-09    CP:  1.05D+00  1.14D+00  1.08D+00  6.51D-01  8.66D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  2.66D+00  1.79D+00
                    CP:  1.18D+00  2.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.43D+00  1.51D+00
 E= -2902.32437448051     Delta-E=        0.000000000110 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2902.32437448062     IErMin=19 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 1.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-06-0.546D-04 0.275D-03 0.345D-03 0.173D-03-0.265D-02
 Coeff-Com: -0.347D-02 0.412D-02 0.530D-02-0.141D-02-0.145D-01-0.174D-01
 Coeff-Com:  0.265D-01 0.558D-01-0.275D-01-0.110D+00-0.909D-01 0.317D+00
 Coeff-Com:  0.858D+00
 Coeff:      0.127D-06-0.546D-04 0.275D-03 0.345D-03 0.173D-03-0.265D-02
 Coeff:     -0.347D-02 0.412D-02 0.530D-02-0.141D-02-0.145D-01-0.174D-01
 Coeff:      0.265D-01 0.558D-01-0.275D-01-0.110D+00-0.909D-01 0.317D+00
 Coeff:      0.858D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.28D-09 MaxDP=6.28D-07 DE= 1.10D-10 OVMax= 5.20D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32437448     A.U. after   19 cycles
            NFock= 19  Conv=0.83D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892820187250D+03 PE=-1.122398805542D+04 EE= 3.248306266990D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Mar  9 01:28:00 2022, MaxMem=  1073741824 cpu:      4714.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.75476072D+02


 **** Warning!!: The largest beta MO coefficient is  0.76149205D+02

 Leave Link  801 at Wed Mar  9 01:28:00 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Wed Mar  9 01:28:01 2022, MaxMem=  1073741824 cpu:         2.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar  9 01:28:02 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar  9 02:04:02 2022, MaxMem=  1073741824 cpu:      8636.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.64D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.35D+01 7.94D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.09D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.99D-03 4.97D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.82D-05 6.96D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.77D-07 4.27D-05.
    107 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.42D-09 3.18D-06.
     40 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.67D-11 3.15D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.98D-13 2.40D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 1.13D-14 4.92D-09.
      2 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 7.43D-15 5.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.44 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar  9 04:34:11 2022, MaxMem=  1073741824 cpu:     36029.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Wed Mar  9 04:34:51 2022, MaxMem=  1073741824 cpu:       158.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar  9 04:34:51 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar  9 04:59:40 2022, MaxMem=  1073741824 cpu:      5954.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.63736686D+00 1.81248530D+00 1.79178326D+00
 Polarizability= 2.28905659D+02-6.63026544D-01 1.94861281D+02
                -4.10589559D+00 3.15653101D+00 1.89551555D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000122399    0.000137424    0.000128966
      2        6           0.000072275    0.000102318   -0.000101623
      3        6          -0.000140709   -0.000086581    0.000027370
      4        1          -0.000023980   -0.000002459   -0.000079159
      5        1          -0.000005148   -0.000001248   -0.000013858
      6        6           0.000117894   -0.000055489    0.000048997
      7        1          -0.000017633    0.000081273   -0.000026025
      8        1          -0.000061563   -0.000008928    0.000053459
      9        7          -0.000101611    0.000110228    0.000087627
     10        1           0.000104711   -0.000061175    0.000001451
     11        1           0.000132968   -0.000141001   -0.000061884
     12        1           0.000003410   -0.000033209    0.000053240
     13        6          -0.000269661    0.000024805   -0.000323330
     14        1           0.000034272    0.000042856    0.000171266
     15        8           0.000422706   -0.000027092   -0.000110858
     16        8          -0.000084709    0.000035989   -0.000009597
     17        1          -0.000017286   -0.000056737    0.000013679
     18        6           0.000003523    0.000081175   -0.000010803
     19        6           0.000067266   -0.000041093   -0.000061663
     20        6          -0.000010874    0.000012787   -0.000051264
     21        1          -0.000014847    0.000011280   -0.000003905
     22        1           0.000006524   -0.000016862    0.000009370
     23        6          -0.000098418    0.000061220    0.000029227
     24        1           0.000025389    0.000003119    0.000012708
     25        1          -0.000005274   -0.000017600   -0.000026725
     26        6          -0.000091179   -0.000196291   -0.000013787
     27        7          -0.000081305   -0.000103957   -0.000019007
     28        1           0.000008147    0.000028672   -0.000009033
     29        1          -0.000016665   -0.000028508    0.000035807
     30        1           0.000084163    0.000122180    0.000051982
     31        8          -0.000131733   -0.000015223   -0.000027064
     32        8           0.000049701    0.000072926   -0.000086242
     33        1           0.000023257   -0.000039619    0.000089006
     34       29          -0.000082066    0.000101812    0.000347578
     35       17          -0.000007447   -0.000041294   -0.000091201
     36        1          -0.000016494   -0.000055700   -0.000034704
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000422706 RMS     0.000095030
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar  9 04:59:41 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000548771 RMS     0.000104007
 Search for a local minimum.
 Step number   4 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10401D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.12D-04 DEPred=-5.87D-05 R= 1.90D+00
 TightC=F SS=  1.41D+00  RLast= 3.71D-01 DXNew= 1.4270D+00 1.1129D+00
 Trust test= 1.90D+00 RLast= 3.71D-01 DXMaxT set to 1.11D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00060   0.00102   0.00221   0.00263   0.00329
     Eigenvalues ---    0.00418   0.00578   0.00900   0.01263   0.01278
     Eigenvalues ---    0.01357   0.01570   0.01767   0.01843   0.01965
     Eigenvalues ---    0.02548   0.02823   0.03311   0.03507   0.03622
     Eigenvalues ---    0.03725   0.04157   0.04198   0.04255   0.04309
     Eigenvalues ---    0.04404   0.04484   0.04491   0.04590   0.04608
     Eigenvalues ---    0.04773   0.04859   0.05017   0.05234   0.05388
     Eigenvalues ---    0.05488   0.05608   0.05818   0.06120   0.06446
     Eigenvalues ---    0.06503   0.06524   0.06542   0.06742   0.07003
     Eigenvalues ---    0.07080   0.07251   0.07370   0.08239   0.08757
     Eigenvalues ---    0.09057   0.09614   0.09648   0.10268   0.10445
     Eigenvalues ---    0.10679   0.11945   0.15561   0.16642   0.17317
     Eigenvalues ---    0.17535   0.19145   0.21233   0.22306   0.23434
     Eigenvalues ---    0.23777   0.24210   0.24922   0.25233   0.25518
     Eigenvalues ---    0.25816   0.25900   0.28630   0.29805   0.30162
     Eigenvalues ---    0.31110   0.32058   0.32271   0.34225   0.35270
     Eigenvalues ---    0.35710   0.35839   0.35879   0.35991   0.36032
     Eigenvalues ---    0.36213   0.36526   0.36549   0.36694   0.36742
     Eigenvalues ---    0.36818   0.37271   0.37290   0.40251   0.45674
     Eigenvalues ---    0.47551   0.51035   0.52583   0.55463   0.56075
     Eigenvalues ---    0.81748   0.91065
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-1.08610687D-05.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  7.23D-04 SmlDif=  1.00D-05
 RMS Error=  0.6656171258D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.65005    0.23232    0.11287    0.00477
 Iteration  1 RMS(Cart)=  0.03079189 RMS(Int)=  0.00022898
 Iteration  2 RMS(Cart)=  0.00037144 RMS(Int)=  0.00010430
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00010430
 ITry= 1 IFail=0 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 1.11D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86350   0.00011   0.00056   0.00020   0.00059   2.86409
    R2        2.88228   0.00011   0.00004   0.00028   0.00018   2.88246
    R3        2.05260  -0.00007   0.00013  -0.00055  -0.00042   2.05218
    R4        2.04844   0.00000   0.00000   0.00001   0.00000   2.04844
    R5        2.82483  -0.00016  -0.00061   0.00023  -0.00035   2.82448
    R6        2.05190  -0.00004  -0.00002  -0.00013  -0.00015   2.05176
    R7        2.04439   0.00019   0.00026   0.00017   0.00043   2.04482
    R8        2.92445   0.00006   0.00034   0.00016   0.00059   2.92504
    R9        2.04896   0.00003   0.00010   0.00009   0.00019   2.04915
   R10        2.04899   0.00005   0.00000   0.00010   0.00010   2.04909
   R11        2.79962  -0.00015  -0.00107  -0.00031  -0.00099   2.79863
   R12        2.85062  -0.00006  -0.00028  -0.00017  -0.00039   2.85023
   R13        2.05232  -0.00013   0.00001  -0.00045  -0.00044   2.05188
   R14        1.90720  -0.00004  -0.00012  -0.00005  -0.00016   1.90704
   R15        3.85215  -0.00027  -0.00148  -0.00220  -0.00360   3.84855
   R16        2.30560   0.00041   0.00074  -0.00021   0.00040   2.30601
   R17        2.46187   0.00003  -0.00001   0.00023   0.00021   2.46208
   R18        3.84381  -0.00008  -0.00013   0.00174   0.00141   3.84522
   R19        1.81566   0.00002   0.00002   0.00010   0.00012   1.81578
   R20        2.91528   0.00002   0.00065  -0.00065   0.00001   2.91530
   R21        2.79726   0.00001   0.00054  -0.00025   0.00029   2.79755
   R22        2.04775  -0.00002  -0.00010   0.00005  -0.00005   2.04770
   R23        2.04531  -0.00003   0.00006  -0.00020  -0.00014   2.04517
   R24        2.92212   0.00005  -0.00071   0.00082   0.00012   2.92223
   R25        2.04856   0.00001  -0.00006   0.00008   0.00002   2.04858
   R26        2.04849   0.00000   0.00004  -0.00003   0.00001   2.04850
   R27        2.88913   0.00005  -0.00062   0.00067   0.00004   2.88918
   R28        2.05314   0.00002  -0.00018   0.00030   0.00012   2.05326
   R29        2.04916   0.00000  -0.00010   0.00019   0.00009   2.04925
   R30        2.84701   0.00014   0.00043  -0.00049  -0.00005   2.84695
   R31        2.78054  -0.00011   0.00042  -0.00015   0.00026   2.78080
   R32        2.05973   0.00006   0.00000   0.00028   0.00027   2.06000
   R33        2.28669   0.00013   0.00018   0.00018   0.00036   2.28705
   R34        2.48433   0.00002  -0.00021  -0.00032  -0.00053   2.48380
   R35        1.91721   0.00011  -0.00023   0.00057   0.00033   1.91754
   R36        3.80739  -0.00023  -0.00108  -0.00102  -0.00210   3.80529
   R37        1.81302   0.00001   0.00004  -0.00008  -0.00004   1.81298
   R38        4.29575   0.00009   0.00110   0.00365   0.00475   4.30050
    A1        1.79616   0.00009  -0.00171   0.00218   0.00058   1.79673
    A2        1.92590  -0.00004  -0.00008   0.00003  -0.00004   1.92586
    A3        1.95394  -0.00004   0.00029  -0.00041  -0.00021   1.95374
    A4        1.93961  -0.00002   0.00027  -0.00073  -0.00043   1.93918
    A5        1.95849  -0.00003   0.00033  -0.00042  -0.00017   1.95832
    A6        1.88945   0.00003   0.00080  -0.00056   0.00026   1.88971
    A7        1.81015  -0.00015  -0.00209   0.00162  -0.00008   1.81007
    A8        1.93747   0.00004  -0.00045   0.00078   0.00021   1.93768
    A9        1.99128   0.00010   0.00243  -0.00238  -0.00004   1.99124
   A10        1.90557   0.00007   0.00050  -0.00014   0.00031   1.90587
   A11        1.91537   0.00001   0.00052  -0.00022   0.00011   1.91549
   A12        1.90116  -0.00008  -0.00095   0.00042  -0.00046   1.90070
   A13        1.80990  -0.00016  -0.00178   0.00127  -0.00001   1.80989
   A14        1.97361   0.00006   0.00092  -0.00040   0.00039   1.97399
   A15        1.93218   0.00006   0.00056   0.00014   0.00056   1.93274
   A16        1.97133  -0.00002  -0.00031  -0.00017  -0.00070   1.97063
   A17        1.89370   0.00010   0.00086  -0.00072   0.00005   1.89375
   A18        1.88196  -0.00005  -0.00024  -0.00012  -0.00027   1.88170
   A19        1.85358   0.00002  -0.00074   0.00047   0.00010   1.85368
   A20        1.96635  -0.00002   0.00017   0.00017  -0.00003   1.96633
   A21        1.93951   0.00002   0.00016  -0.00038  -0.00028   1.93923
   A22        1.90084   0.00000  -0.00008  -0.00012  -0.00004   1.90080
   A23        1.92955  -0.00001   0.00140  -0.00033   0.00090   1.93046
   A24        1.87436  -0.00001  -0.00085   0.00019  -0.00061   1.87375
   A25        1.88252   0.00017  -0.00080   0.00131   0.00083   1.88335
   A26        1.91029  -0.00001   0.00039   0.00009   0.00042   1.91071
   A27        1.98493  -0.00027  -0.00261  -0.00079  -0.00377   1.98117
   A28        1.91457  -0.00005   0.00063   0.00088   0.00137   1.91594
   A29        1.95852   0.00007  -0.00013  -0.00008  -0.00003   1.95850
   A30        1.81162   0.00007   0.00272  -0.00145   0.00133   1.81294
   A31        2.12948  -0.00001  -0.00026   0.00102   0.00104   2.13052
   A32        2.08307  -0.00017  -0.00009  -0.00116  -0.00139   2.08169
   A33        2.07063   0.00018   0.00034   0.00014   0.00034   2.07097
   A34        2.00817  -0.00018  -0.00057  -0.00238  -0.00291   2.00526
   A35        1.98837  -0.00009  -0.00007  -0.00054  -0.00060   1.98777
   A36        1.83646  -0.00005   0.00093  -0.00110  -0.00009   1.83638
   A37        1.94807  -0.00006   0.00010   0.00001   0.00009   1.94815
   A38        1.98777   0.00009  -0.00043   0.00048   0.00003   1.98780
   A39        1.87779   0.00004   0.00076  -0.00060   0.00014   1.87793
   A40        1.91141  -0.00001  -0.00117   0.00107  -0.00013   1.91128
   A41        1.89845  -0.00001  -0.00014   0.00008  -0.00004   1.89841
   A42        1.84121  -0.00003   0.00032  -0.00023   0.00018   1.84139
   A43        1.94067   0.00001   0.00097  -0.00112  -0.00018   1.94049
   A44        1.92891   0.00001  -0.00072   0.00073  -0.00002   1.92889
   A45        1.92894   0.00000   0.00043  -0.00029   0.00012   1.92906
   A46        1.94581   0.00000  -0.00097   0.00063  -0.00036   1.94544
   A47        1.87923   0.00000  -0.00002   0.00026   0.00025   1.87948
   A48        1.79038   0.00006  -0.00054   0.00034  -0.00013   1.79025
   A49        1.93363  -0.00004  -0.00026   0.00108   0.00080   1.93443
   A50        1.95871   0.00000  -0.00003  -0.00032  -0.00038   1.95833
   A51        1.92977  -0.00002  -0.00034   0.00036  -0.00001   1.92976
   A52        1.96028  -0.00002   0.00129  -0.00141  -0.00014   1.96013
   A53        1.89054   0.00001  -0.00014   0.00001  -0.00012   1.89042
   A54        2.11251   0.00013   0.00117  -0.00030   0.00086   2.11337
   A55        1.82805  -0.00009  -0.00087   0.00096   0.00012   1.82817
   A56        1.91034   0.00003   0.00027  -0.00017   0.00010   1.91044
   A57        1.89866   0.00000  -0.00041  -0.00037  -0.00080   1.89786
   A58        1.83830  -0.00009  -0.00035  -0.00003  -0.00038   1.83792
   A59        1.86371   0.00001   0.00011  -0.00009   0.00002   1.86372
   A60        2.10476  -0.00003  -0.00043  -0.00035  -0.00078   2.10398
   A61        2.08108   0.00003   0.00048   0.00066   0.00114   2.08222
   A62        2.09626   0.00000  -0.00008  -0.00029  -0.00037   2.09589
   A63        1.79776   0.00013   0.00162  -0.00177  -0.00011   1.79765
   A64        1.86788  -0.00012  -0.00046  -0.00059  -0.00105   1.86683
   A65        2.19083   0.00025   0.00026   0.00106   0.00130   2.19213
   A66        1.87532   0.00008  -0.00017   0.00011  -0.00006   1.87525
   A67        1.93400  -0.00042  -0.00119  -0.00216  -0.00336   1.93064
   A68        1.78057   0.00007  -0.00020   0.00340   0.00321   1.78378
   A69        1.97761   0.00018   0.00019   0.00079   0.00098   1.97859
   A70        1.42502   0.00010   0.00011   0.00081   0.00125   1.42626
   A71        1.65015  -0.00011   0.00087  -0.00274  -0.00160   1.64855
   A72        1.55158   0.00029   0.00111   0.00733   0.00829   1.55987
   A73        2.79898  -0.00013   0.00120  -0.03777  -0.03660   2.76238
   A74        1.68873  -0.00007  -0.00081   0.00176   0.00097   1.68971
   A75        2.97660   0.00039   0.00121   0.00814   0.00954   2.98614
   A76        3.01464  -0.00055  -0.00359  -0.01305  -0.01668   2.99796
    D1        0.68777   0.00002   0.00652  -0.00838  -0.00173   0.68604
    D2       -1.35652   0.00000   0.00730  -0.00948  -0.00214  -1.35865
    D3        2.77067  -0.00001   0.00708  -0.00886  -0.00166   2.76901
    D4       -1.38309   0.00001   0.00718  -0.00874  -0.00152  -1.38462
    D5        2.85581   0.00000   0.00796  -0.00984  -0.00194   2.85387
    D6        0.69981  -0.00001   0.00773  -0.00921  -0.00146   0.69835
    D7        2.79443   0.00002   0.00603  -0.00777  -0.00168   2.79275
    D8        0.75015   0.00001   0.00681  -0.00887  -0.00210   0.74805
    D9       -1.40585   0.00000   0.00659  -0.00824  -0.00162  -1.40747
   D10       -0.61455  -0.00006  -0.00515   0.00696   0.00169  -0.61286
   D11       -2.75591   0.00004  -0.00410   0.00655   0.00233  -2.75358
   D12        1.41331   0.00001  -0.00484   0.00687   0.00200   1.41530
   D13        1.44671  -0.00007  -0.00608   0.00787   0.00176   1.44847
   D14       -0.69466   0.00003  -0.00502   0.00746   0.00241  -0.69225
   D15       -2.80863   0.00000  -0.00577   0.00778   0.00207  -2.80655
   D16       -2.71809  -0.00005  -0.00462   0.00633   0.00167  -2.71643
   D17        1.42373   0.00004  -0.00357   0.00593   0.00231   1.42604
   D18       -0.69024   0.00001  -0.00431   0.00625   0.00198  -0.68826
   D19       -0.49913   0.00003  -0.00539   0.00648   0.00102  -0.49811
   D20       -2.58126  -0.00001  -0.00589   0.00460  -0.00136  -2.58262
   D21        1.68493   0.00007  -0.00799   0.00682  -0.00102   1.68391
   D22        1.56732   0.00004  -0.00678   0.00817   0.00136   1.56869
   D23       -0.51481   0.00000  -0.00728   0.00629  -0.00101  -0.51582
   D24       -2.53179   0.00008  -0.00938   0.00851  -0.00068  -2.53247
   D25       -2.63326  -0.00001  -0.00732   0.00846   0.00106  -2.63221
   D26        1.56779  -0.00005  -0.00782   0.00659  -0.00132   1.56647
   D27       -0.44920   0.00003  -0.00992   0.00881  -0.00099  -0.45018
   D28        0.31602   0.00006   0.00205  -0.00315  -0.00105   0.31496
   D29       -1.76350   0.00006   0.00251  -0.00339  -0.00105  -1.76455
   D30        2.41532   0.00007   0.00337  -0.00348  -0.00005   2.41526
   D31        2.45889   0.00002   0.00181  -0.00290  -0.00098   2.45791
   D32        0.37937   0.00002   0.00228  -0.00314  -0.00098   0.37839
   D33       -1.72499   0.00003   0.00314  -0.00322   0.00002  -1.72498
   D34       -1.73878   0.00002   0.00190  -0.00363  -0.00171  -1.74050
   D35        2.46489   0.00001   0.00237  -0.00388  -0.00171   2.46317
   D36        0.36052   0.00003   0.00323  -0.00396  -0.00071   0.35981
   D37        0.11117  -0.00004   0.00212  -0.00203   0.00010   0.11128
   D38        2.19058   0.00003   0.00248  -0.00065   0.00189   2.19247
   D39       -2.08854   0.00012   0.00614  -0.00193   0.00434  -2.08420
   D40        2.23315  -0.00006   0.00185  -0.00163   0.00011   2.23325
   D41       -1.97063   0.00001   0.00220  -0.00024   0.00189  -1.96874
   D42        0.03343   0.00011   0.00587  -0.00153   0.00435   0.03778
   D43       -1.99457  -0.00007   0.00160  -0.00167  -0.00013  -1.99470
   D44        0.08484  -0.00001   0.00195  -0.00028   0.00166   0.08649
   D45        2.08890   0.00009   0.00562  -0.00157   0.00411   2.09301
   D46        1.97539  -0.00016  -0.00209  -0.00736  -0.00919   1.96620
   D47       -1.16233  -0.00001  -0.00135  -0.00710  -0.00820  -1.17053
   D48       -0.07641  -0.00017  -0.00123  -0.00796  -0.00927  -0.08569
   D49        3.06905  -0.00002  -0.00048  -0.00770  -0.00828   3.06077
   D50       -2.16646  -0.00015  -0.00239  -0.00760  -0.00998  -2.17645
   D51        0.97900  -0.00001  -0.00164  -0.00734  -0.00899   0.97001
   D52       -2.14309  -0.00012  -0.00308   0.00476   0.00139  -2.14170
   D53        1.33685   0.00001  -0.00413   0.04307   0.03875   1.37560
   D54       -0.00020  -0.00004  -0.00624   0.00584  -0.00041  -0.00061
   D55       -2.80345   0.00009  -0.00729   0.04415   0.03695  -2.76650
   D56        2.06577  -0.00002  -0.00391   0.00598   0.00200   2.06777
   D57       -0.73748   0.00011  -0.00495   0.04429   0.03936  -0.69812
   D58        0.07955   0.00013  -0.00422   0.01327   0.00917   0.08872
   D59       -3.06589  -0.00001  -0.00496   0.01301   0.00818  -3.05771
   D60       -0.03107  -0.00004   0.00201  -0.00517  -0.00316  -0.03423
   D61        3.11426   0.00009   0.00273  -0.00492  -0.00220   3.11206
   D62       -0.04276  -0.00005   0.00590  -0.01049  -0.00466  -0.04741
   D63       -3.05740   0.00050   0.00950   0.00256   0.01202  -3.04538
   D64        1.35403  -0.00001   0.00790   0.00773   0.01554   1.36957
   D65        0.26360  -0.00001  -0.01372   0.01382   0.00011   0.26371
   D66       -1.82804   0.00000  -0.01496   0.01492  -0.00005  -1.82809
   D67        2.36910  -0.00002  -0.01508   0.01484  -0.00023   2.36887
   D68       -1.76803   0.00000  -0.01521   0.01517  -0.00005  -1.76808
   D69        2.42351   0.00001  -0.01645   0.01626  -0.00021   2.42331
   D70        0.33747  -0.00001  -0.01657   0.01619  -0.00039   0.33708
   D71        2.35705  -0.00001  -0.01478   0.01468  -0.00009   2.35696
   D72        0.26541   0.00000  -0.01602   0.01577  -0.00025   0.26516
   D73       -1.82064  -0.00002  -0.01614   0.01570  -0.00043  -1.82106
   D74       -0.63935  -0.00003   0.00933  -0.00933  -0.00001  -0.63937
   D75        1.33482   0.00007   0.00967  -0.01021  -0.00053   1.33429
   D76       -2.86987   0.00024   0.00912  -0.00510   0.00402  -2.86585
   D77        1.43983  -0.00010   0.01030  -0.01019   0.00011   1.43994
   D78       -2.86918   0.00000   0.01064  -0.01106  -0.00041  -2.86959
   D79       -0.79069   0.00017   0.01008  -0.00595   0.00414  -0.78655
   D80       -2.78266  -0.00009   0.00993  -0.00984   0.00007  -2.78258
   D81       -0.80848   0.00001   0.01027  -0.01072  -0.00045  -0.80893
   D82        1.27001   0.00018   0.00972  -0.00561   0.00410   1.27411
   D83        0.19681  -0.00002   0.01251  -0.01261  -0.00010   0.19671
   D84       -1.86299  -0.00002   0.01332  -0.01370  -0.00038  -1.86338
   D85        2.30450  -0.00001   0.01370  -0.01425  -0.00054   2.30397
   D86        2.29618  -0.00002   0.01410  -0.01424  -0.00014   2.29604
   D87        0.23638  -0.00002   0.01491  -0.01533  -0.00043   0.23595
   D88       -1.87931  -0.00001   0.01529  -0.01588  -0.00058  -1.87989
   D89       -1.89760  -0.00002   0.01372  -0.01369   0.00002  -1.89758
   D90        2.32579  -0.00001   0.01453  -0.01478  -0.00027   2.32552
   D91        0.21010   0.00000   0.01491  -0.01533  -0.00043   0.20967
   D92       -2.74733   0.00003  -0.00649   0.00690   0.00041  -2.74693
   D93       -0.59784   0.00005  -0.00700   0.00705   0.00003  -0.59781
   D94        1.39494   0.00003  -0.00719   0.00735   0.00016   1.39510
   D95       -0.68480   0.00001  -0.00725   0.00851   0.00126  -0.68353
   D96        1.46469   0.00003  -0.00775   0.00865   0.00089   1.46558
   D97       -2.82571   0.00001  -0.00795   0.00895   0.00102  -2.82470
   D98        1.42924   0.00000  -0.00678   0.00780   0.00101   1.43025
   D99       -2.70446   0.00002  -0.00728   0.00794   0.00064  -2.70382
   D100      -0.71168   0.00000  -0.00748   0.00824   0.00076  -0.71092
   D101       2.53190   0.00000   0.00369  -0.00618  -0.00248   2.52941
   D102      -0.65979   0.00000   0.00308  -0.00572  -0.00263  -0.66242
   D103       0.41621   0.00002   0.00438  -0.00695  -0.00258   0.41363
   D104      -2.77548   0.00002   0.00378  -0.00650  -0.00273  -2.77821
   D105      -1.57645   0.00005   0.00462  -0.00667  -0.00205  -1.57850
   D106       1.51505   0.00005   0.00401  -0.00621  -0.00220   1.51285
   D107       0.77999  -0.00002  -0.00133   0.00135   0.00004   0.78003
   D108      -1.18874   0.00002  -0.00147   0.00274   0.00128  -1.18746
   D109      -3.12028   0.00010  -0.00058  -0.00027  -0.00083  -3.12111
   D110       3.06184   0.00008  -0.00073   0.00139   0.00067   3.06251
   D111       1.09310   0.00013  -0.00087   0.00279   0.00191   1.09502
   D112      -0.83843   0.00020   0.00002  -0.00023  -0.00020  -0.83863
   D113      -1.24536  -0.00002  -0.00128   0.00114  -0.00014  -1.24550
   D114       3.06910   0.00003  -0.00142   0.00253   0.00111   3.07020
   D115       1.13756   0.00010  -0.00053  -0.00048  -0.00101   1.13655
   D116       0.05831   0.00001   0.00209  -0.00268  -0.00059   0.05772
   D117      -3.13313   0.00001   0.00148  -0.00222  -0.00075  -3.13387
   D118      -1.76342   0.00007   0.00082   0.03092   0.03178  -1.73165
   D119       1.04917   0.00001   0.00220  -0.00586  -0.00369   1.04548
   D120       2.34595   0.00010  -0.00062   0.03509   0.03450   2.38044
   D121      -1.12464   0.00004   0.00076  -0.00168  -0.00097  -1.12561
   D122       0.35394   0.00015   0.00015   0.03410   0.03429   0.38823
   D123      -3.11665   0.00008   0.00153  -0.00268  -0.00118  -3.11783
         Item               Value     Threshold  Converged?
 Maximum Force            0.000549     0.000450     NO 
 RMS     Force            0.000104     0.000300     YES
 Maximum Displacement     0.137546     0.001800     NO 
 RMS     Displacement     0.030811     0.001200     NO 
 Predicted change in Energy=-4.197672D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar  9 04:59:41 2022, MaxMem=  1073741824 cpu:         1.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.907536   -1.230968    1.308349
      2          6           0       -2.392791   -1.770325   -0.011202
      3          6           0       -3.763942   -0.043198    0.881256
      4          1           0       -2.079674   -0.911215    1.934225
      5          1           0       -3.479177   -1.973027    1.853880
      6          6           0       -3.009643    0.531527   -0.342107
      7          1           0       -3.904315    0.686076    1.671382
      8          1           0       -4.744410   -0.373702    0.556872
      9          7           0       -2.098106   -0.539440   -0.806225
     10          1           0       -3.157311   -2.349493   -0.520036
     11          1           0       -1.497662   -2.371918    0.076587
     12          1           0       -2.259259   -0.724537   -1.785090
     13          6           0       -2.194126    1.753467   -0.000503
     14          1           0       -3.700831    0.813413   -1.130637
     15          8           0       -0.974256    1.747847   -0.031900
     16          8           0       -2.805224    2.851087    0.344864
     17          1           0       -3.763652    2.786689    0.321715
     18          6           0        2.620150    1.377306   -1.239018
     19          6           0        3.985486    1.385078   -0.520862
     20          6           0        3.832346    0.409094    0.668798
     21          1           0        4.236552    2.378698   -0.167489
     22          1           0        4.771734    1.067226   -1.196052
     23          6           0        2.505191   -0.284862    0.361270
     24          1           0        3.770747    0.951544    1.608225
     25          1           0        4.657794   -0.291224    0.733214
     26          6           0        1.697680   -0.937978    1.452617
     27          7           0        1.680922    0.751048   -0.281295
     28          1           0        2.640713    0.759664   -2.129117
     29          1           0        2.260097    2.362166   -1.506772
     30          1           0        1.466693    1.449508    0.422917
     31          8           0        0.488067   -0.918602    1.418363
     32          8           0        2.319340   -1.580439    2.416126
     33          1           0        3.275233   -1.527664    2.353601
     34         29           0       -0.143399    0.027288   -0.731737
     35         17           0        0.547805   -1.522184   -2.248414
     36          1           0        2.667079   -1.064807   -0.382914
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515613   0.000000
     3  C    1.525332   2.378971   0.000000
     4  H    1.085965   2.149605   2.167708   0.000000
     5  H    1.083988   2.167915   2.179754   1.758553   0.000000
     6  C    2.416778   2.405936   1.547867   2.850971   3.363868
     7  H    2.190986   3.339117   1.084364   2.439209   2.699051
     8  H    2.161881   2.793452   1.084331   3.047432   2.416792
     9  N    2.367449   1.494651   2.422573   2.765615   3.322453
    10  H    2.157887   1.085743   2.765975   3.041931   2.425037
    11  H    2.192430   1.082071   3.347605   2.433765   2.691522
    12  H    3.200953   2.063537   3.136510   3.728325   4.035968
    13  C    3.336001   3.529404   2.543585   3.294966   4.356243
    14  H    3.279858   3.104804   2.187574   3.872451   4.089098
    15  O    3.795679   3.793443   3.438611   3.486862   4.865768
    16  O    4.195467   4.653422   3.095762   4.148181   5.099354
    17  H    4.224683   4.770374   2.884674   4.371552   5.008328
    18  C    6.621744   6.045221   6.875321   6.115157   7.615284
    19  C    7.596280   7.134336   8.003721   6.934449   8.522762
    20  C    6.965978   6.630581   7.612707   6.188417   7.780572
    21  H    8.139152   7.822214   8.424569   7.425325   9.086030
    22  H    8.397911   7.796537   8.854717   7.788110   9.307135
    23  C    5.575813   5.131819   6.295301   4.887483   6.394563
    24  H    7.032265   6.929670   7.634759   6.148461   7.821436
    25  H    7.645137   7.242420   8.426689   6.871702   8.384191
    26  C    4.616782   4.423520   5.563848   3.808027   5.294544
    27  N    5.244932   4.798481   5.623958   4.670517   6.213388
    28  H    6.823625   6.018520   7.122257   6.448616   7.796469
    29  H    6.894922   6.400280   6.912127   6.433436   7.938964
    30  H    5.206037   5.044938   5.458735   4.520374   6.182478
    31  O    3.411715   3.326926   4.374289   2.619058   4.128016
    32  O    5.354394   5.303976   6.459509   4.475646   5.838925
    33  H    6.277516   6.146354   7.343121   5.406561   6.787497
    34  Cu   3.658636   2.968223   3.964221   3.425975   4.670556
    35  Cl   4.967369   3.703215   5.529322   4.977087   5.766165
    36  H    5.827891   5.122325   6.633238   5.284353   6.603376
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208724   0.000000
     8  H    2.153374   1.752433   0.000000
     9  N    1.480971   3.301942   2.981346   0.000000
    10  H    2.890284   3.817723   2.753609   2.116628   0.000000
    11  H    3.300210   4.205554   3.842514   2.120818   1.763774
    12  H    2.054987   4.079613   3.432761   1.009162   2.246629
    13  C    1.508277   2.619021   3.367412   2.432248   4.246401
    14  H    1.085810   2.812283   2.312139   2.122306   3.266837
    15  O    2.391330   3.551587   4.365968   2.663512   4.668212
    16  O    2.427771   2.766753   3.768906   3.649752   5.283753
    17  H    2.468794   2.500792   3.317416   3.887084   5.239900
    18  C    5.763190   7.177526   7.779974   5.111082   6.912671
    19  C    7.049279   8.218485   8.970279   6.387119   8.060185
    20  C    6.917350   7.806268   8.613132   6.184309   7.607788
    21  H    7.479965   8.515876   9.421151   7.003671   8.783468
    22  H    7.846402   9.145561   9.782945   7.065978   8.660296
    23  C    5.619129   6.613689   7.252783   4.755859   6.091250
    24  H    7.067807   7.679912   8.681562   6.518899   7.963940
    25  H    7.786066   8.668621   9.404219   6.933518   8.178201
    26  C    5.247796   5.836760   6.528498   4.434996   5.427216
    27  N    4.696093   5.917098   6.576662   4.027650   5.751422
    28  H    5.930597   7.568792   7.939717   5.088627   6.772968
    29  H    5.698933   7.135119   7.797866   5.282425   7.247185
    30  H    4.633091   5.566796   6.474553   4.263155   6.058299
    31  O    4.175656   4.683165   5.330844   3.432324   4.369625
    32  O    6.361313   6.665255   7.403351   5.566062   6.261485
    33  H    7.141902   7.544002   8.299068   6.311406   7.093012
    34  Cu   2.936226   4.511483   4.794852   2.036567   3.844161
    35  Cl   4.528484   6.329502   6.098867   3.169628   4.171285
    36  H    5.897043   7.104150   7.502732   4.812711   5.965965
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.599949   0.000000
    13  C    4.184472   3.054422   0.000000
    14  H    4.056807   2.207200   2.105010   0.000000
    15  O    4.154298   3.292049   1.220286   3.084574   0.000000
    16  O    5.390869   4.197603   1.302877   2.670455   2.170606
    17  H    5.639683   4.362400   1.906511   2.450936   2.997493
    18  C    5.722226   5.340840   4.985245   6.347009   3.809750
    19  C    6.673596   6.711601   6.212414   7.731630   4.996972
    20  C    6.041004   6.664408   6.210770   7.755656   5.038519
    21  H    7.450446   7.378500   6.463159   8.147382   5.250608
    22  H    7.263102   7.279577   7.100948   8.476619   5.902110
    23  C    4.523237   5.244059   5.135099   6.476628   4.048832
    24  H    6.414628   7.119326   6.229831   7.958953   5.083224
    25  H    6.530703   7.373956   7.188039   8.634859   6.038477
    26  C    3.762958   5.117193   4.949907   6.235744   4.068991
    27  N    4.470391   4.468084   4.012441   5.448719   2.847065
    28  H    5.638980   5.131367   5.375343   6.419894   4.294512
    29  H    6.248146   5.479942   4.741251   6.170314   3.607447
    30  H    4.848777   4.846079   3.697738   5.433365   2.500819
    31  O    2.802786   4.224639   4.043178   5.200399   3.369214
    32  O    4.546359   6.272667   6.109533   7.385968   5.283758
    33  H    5.355192   6.957325   6.798640   8.141623   5.871775
    34  Cu   2.871168   2.480253   2.778467   3.665029   2.034802
    35  Cl   3.211170   2.954745   4.827129   4.975475   4.233522
    36  H    4.389163   5.133291   5.632070   6.681099   4.614494
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960868   0.000000
    18  C    5.840839   6.721249   0.000000
    19  C    7.000886   7.919823   1.542709   0.000000
    20  C    7.079944   7.966971   2.458987   1.546379   0.000000
    21  H    7.076176   8.025525   2.182594   1.084061   2.177637
    22  H    7.935167   8.838155   2.174237   1.084019   2.189350
    23  C    6.167248   6.981001   2.310182   2.399611   1.528886
    24  H    6.960442   7.860664   3.100313   2.183364   1.086540
    25  H    8.106885   8.975725   3.290241   2.198793   1.084416
    26  C    5.988345   6.706581   3.668295   3.811202   2.643061
    27  N    4.992769   5.843873   1.480399   2.402166   2.376602
    28  H    6.336629   7.150616   1.083596   2.187702   3.061245
    29  H    5.415263   6.309449   1.082257   2.214427   3.319573
    30  H    4.496642   5.399519   2.024279   2.690575   2.596004
    31  O    5.119445   5.745340   4.108363   4.615135   3.675436
    32  O    7.084469   7.775677   4.711562   4.494022   3.049686
    33  H    7.757605   8.502241   4.666358   4.153440   2.626779
    34  Cu   4.027185   4.672289   3.117224   4.351523   4.232473
    35  Cl   6.090435   6.615181   3.704124   4.822267   4.798768
    36  H    6.768307   7.528932   2.588248   2.785527   2.153214
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750520   0.000000
    23  C    3.220521   3.064411   0.000000
    24  H    2.325276   2.979820   2.164539   0.000000
    25  H    2.849070   2.362294   2.184510   1.759821   0.000000
    26  C    4.480062   4.526157   1.506542   2.809291   3.114178
    27  N    3.032069   3.238806   1.471536   2.824510   3.313205
    28  H    3.002659   2.346584   2.703966   3.909159   3.655943
    29  H    2.387536   2.842840   3.249063   3.738332   4.219830
    30  H    2.980620   3.700067   2.022454   2.638483   3.648227
    31  O    5.238154   5.397081   2.363865   3.782787   4.271962
    32  O    5.101523   5.106094   2.436286   3.028238   3.156364
    33  H    4.747599   4.644675   2.471214   2.635828   2.462908
    34  Cu   5.003147   5.045354   2.882209   4.652979   5.029810
    35  Cl   5.757950   5.064986   3.488950   5.601817   5.224689
    36  H    3.790433   3.104244   1.090106   3.041116   2.409796
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420649   0.000000
    28  H    4.074324   2.082239   0.000000
    29  H    4.468248   2.105454   1.760737   0.000000
    30  H    2.610311   1.014720   2.892592   2.277309   0.000000
    31  O    1.210253   2.664484   4.476056   4.739192   2.748921
    32  O    1.314370   3.622084   5.122363   5.562084   3.725650
    33  H    1.910019   3.831061   5.072400   5.573487   3.982701
    34  Cu   3.015412   2.013672   3.200051   3.439350   2.438920
    35  Cl   3.919328   3.212646   3.098601   4.309310   4.100161
    36  H    2.079662   2.068855   2.525592   3.629440   2.900357
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.187949   0.000000
    33  H    3.002318   0.959388   0.000000
    34  Cu   2.432363   4.308005   4.860476   0.000000
    35  Cl   3.716602   4.989956   5.349526   2.275727   0.000000
    36  H    2.830913   2.867302   2.841233   3.035315   2.860176
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 8.63D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.879797   -1.710034    0.819277
      2          6           0       -2.334135   -1.745381   -0.594260
      3          6           0       -3.761011   -0.465014    0.814353
      4          1           0       -2.068702   -1.612228    1.534734
      5          1           0       -3.439103   -2.606818    1.060075
      6          6           0       -3.005968    0.514823   -0.116090
      7          1           0       -3.930478   -0.059789    1.805775
      8          1           0       -4.728294   -0.680988    0.374473
      9          7           0       -2.061065   -0.309025   -0.904574
     10          1           0       -3.076726   -2.125826   -1.288996
     11          1           0       -1.424960   -2.322076   -0.702435
     12          1           0       -2.204618   -0.144470   -1.889827
     13          6           0       -2.226853    1.556892    0.646779
     14          1           0       -3.693893    1.040191   -0.771628
     15          8           0       -1.006941    1.586617    0.641279
     16          8           0       -2.870587    2.453030    1.339623
     17          1           0       -3.826646    2.381858    1.275173
     18          6           0        2.611260    1.730986   -0.542771
     19          6           0        3.966472    1.514871    0.161959
     20          6           0        3.823157    0.182618    0.933874
     21          1           0        4.187127    2.327757    0.844393
     22          1           0        4.769403    1.467853   -0.564805
     23          6           0        2.518514   -0.386650    0.375902
     24          1           0        3.735319    0.362288    2.001850
     25          1           0        4.665537   -0.479818    0.767945
     26          6           0        1.714030   -1.394980    1.154198
     27          7           0        1.676158    0.791802    0.116849
     28          1           0        2.659381    1.462853   -1.591565
     29          1           0        2.229365    2.740109   -0.458474
     30          1           0        1.434781    1.196640    1.015459
     31          8           0        0.504869   -1.388729    1.103177
     32          8           0        2.339505   -2.320595    1.846718
     33          1           0        3.294446   -2.230504    1.826775
     34         29           0       -0.122810    0.234617   -0.595987
     35         17           0        0.627936   -0.675105   -2.542194
     36          1           0        2.710201   -0.854946   -0.589648
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5136636      0.2433378      0.2348299
 Leave Link  202 at Wed Mar  9 04:59:41 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.0254751515 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2495
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.93D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       7.49%
 GePol: Cavity surface area                          =    332.182 Ang**2
 GePol: Cavity volume                                =    367.923 Ang**3
 Leave Link  301 at Wed Mar  9 04:59:42 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.88D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.64D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Wed Mar  9 04:59:43 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar  9 04:59:43 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999465   -0.032578    0.000474   -0.002751 Ang=  -3.75 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84857117136    
 Leave Link  401 at Wed Mar  9 04:59:54 2022, MaxMem=  1073741824 cpu:        43.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18675075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   2484.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.38D-15 for   1621   1112.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2484.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.81D-11 for   1813   1791.
 E= -2902.32156518484    
 DIIS: error= 5.65D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32156518484     IErMin= 1 ErrMin= 5.65D-03
 ErrMax= 5.65D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-02 BMatP= 3.05D-02
 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.65D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.494 Goal=   None    Shift=    0.000
 GapD=    0.492 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.89D-04 MaxDP=2.93D-02              OVMax= 7.85D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.83D-04    CP:  9.98D-01
 E= -2902.32426852948     Delta-E=       -0.002703344643 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32426852948     IErMin= 2 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 3.05D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com: -0.243D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.242D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.49D-02 DE=-2.70D-03 OVMax= 1.98D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  9.96D-01  1.05D+00
 E= -2902.32436846339     Delta-E=       -0.000099933910 Rises=F Damp=F
 DIIS: error= 6.32D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32436846339     IErMin= 3 ErrMin= 6.32D-05
 ErrMax= 6.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 1.90D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.814D-02 0.154D+00 0.854D+00
 Coeff:     -0.814D-02 0.154D+00 0.854D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.91D-05 MaxDP=9.69D-03 DE=-9.99D-05 OVMax= 9.31D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.75D-05    CP:  9.95D-01  1.05D+00  1.18D+00
 E= -2902.32437519388     Delta-E=       -0.000006730485 Rises=F Damp=F
 DIIS: error= 6.95D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32437519388     IErMin= 3 ErrMin= 6.32D-05
 ErrMax= 6.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 3.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-04-0.115D+00 0.490D+00 0.624D+00
 Coeff:      0.677D-04-0.115D+00 0.490D+00 0.624D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=1.23D-03 DE=-6.73D-06 OVMax= 5.20D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.95D-01  1.05D+00  1.26D+00  8.10D-01
 E= -2902.32438122720     Delta-E=       -0.000006033320 Rises=F Damp=F
 DIIS: error= 1.94D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32438122720     IErMin= 5 ErrMin= 1.94D-05
 ErrMax= 1.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 2.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.393D-03-0.531D-01 0.156D+00 0.244D+00 0.653D+00
 Coeff:      0.393D-03-0.531D-01 0.156D+00 0.244D+00 0.653D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.30D-06 MaxDP=7.15D-04 DE=-6.03D-06 OVMax= 2.30D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.69D-06    CP:  9.95D-01  1.05D+00  1.28D+00  8.32D-01  1.09D+00
 E= -2902.32438190080     Delta-E=       -0.000000673601 Rises=F Damp=F
 DIIS: error= 1.88D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32438190080     IErMin= 6 ErrMin= 1.88D-05
 ErrMax= 1.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-04 0.240D-01-0.113D+00-0.139D+00 0.856D-01 0.114D+01
 Coeff:      0.371D-04 0.240D-01-0.113D+00-0.139D+00 0.856D-01 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.69D-06 MaxDP=1.11D-03 DE=-6.74D-07 OVMax= 4.16D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.56D-06    CP:  9.95D-01  1.05D+00  1.29D+00  9.03D-01  1.57D+00
                    CP:  1.83D+00
 E= -2902.32438266667     Delta-E=       -0.000000765877 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32438266667     IErMin= 7 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 4.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03 0.244D-01-0.810D-01-0.117D+00-0.197D+00 0.287D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.128D-03 0.244D-01-0.810D-01-0.117D+00-0.197D+00 0.287D+00
 Coeff:      0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.53D-06 MaxDP=6.79D-04 DE=-7.66D-07 OVMax= 4.18D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.52D-06    CP:  9.95D-01  1.05D+00  1.28D+00  9.30D-01  2.01D+00
                    CP:  2.74D+00  1.61D+00
 E= -2902.32438326711     Delta-E=       -0.000000600430 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32438326711     IErMin= 8 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.575D-04-0.164D-01 0.837D-01 0.103D+00-0.108D+00-0.992D+00
 Coeff-Com:  0.207D+00 0.172D+01
 Coeff:     -0.575D-04-0.164D-01 0.837D-01 0.103D+00-0.108D+00-0.992D+00
 Coeff:      0.207D+00 0.172D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=1.20D-03 DE=-6.00D-07 OVMax= 7.47D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.20D-06    CP:  9.95D-01  1.05D+00  1.27D+00  1.02D+00  2.70D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00
 E= -2902.32438403022     Delta-E=       -0.000000763112 Rises=F Damp=F
 DIIS: error= 8.74D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32438403022     IErMin= 9 ErrMin= 8.74D-06
 ErrMax= 8.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 1.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.576D-04-0.295D-01 0.116D+00 0.156D+00 0.743D-01-0.876D+00
 Coeff-Com: -0.675D+00 0.117D+01 0.106D+01
 Coeff:      0.576D-04-0.295D-01 0.116D+00 0.156D+00 0.743D-01-0.876D+00
 Coeff:     -0.675D+00 0.117D+01 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=9.34D-04 DE=-7.63D-07 OVMax= 6.85D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.36D-06    CP:  9.95D-01  1.06D+00  1.26D+00  1.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2902.32438439561     Delta-E=       -0.000000365394 Rises=F Damp=F
 DIIS: error= 3.10D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32438439561     IErMin=10 ErrMin= 3.10D-06
 ErrMax= 3.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 9.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.651D-04-0.128D-01 0.409D-01 0.601D-01 0.952D-01-0.164D+00
 Coeff-Com: -0.534D+00 0.649D-01 0.665D+00 0.784D+00
 Coeff:      0.651D-04-0.128D-01 0.409D-01 0.601D-01 0.952D-01-0.164D+00
 Coeff:     -0.534D+00 0.649D-01 0.665D+00 0.784D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.71D-06 MaxDP=4.25D-04 DE=-3.65D-07 OVMax= 3.31D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.69D-06    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.61D+00
 E= -2902.32438445885     Delta-E=       -0.000000063239 Rises=F Damp=F
 DIIS: error= 7.82D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32438445885     IErMin=11 ErrMin= 7.82D-07
 ErrMax= 7.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 3.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.852D-05 0.157D-02-0.897D-02-0.103D-01 0.125D-01 0.113D+00
 Coeff-Com: -0.287D-01-0.190D+00-0.260D-01 0.252D+00 0.885D+00
 Coeff:      0.852D-05 0.157D-02-0.897D-02-0.103D-01 0.125D-01 0.113D+00
 Coeff:     -0.287D-01-0.190D+00-0.260D-01 0.252D+00 0.885D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=6.66D-05 DE=-6.32D-08 OVMax= 6.91D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.84D-07    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  1.72D+00
                    CP:  1.10D+00
 E= -2902.32438446261     Delta-E=       -0.000000003759 Rises=F Damp=F
 DIIS: error= 5.74D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32438446261     IErMin=12 ErrMin= 5.74D-07
 ErrMax= 5.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-10 BMatP= 3.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-05 0.216D-02-0.854D-02-0.113D-01-0.634D-02 0.659D-01
 Coeff-Com:  0.503D-01-0.840D-01-0.956D-01 0.243D-01 0.370D+00 0.693D+00
 Coeff:     -0.389D-05 0.216D-02-0.854D-02-0.113D-01-0.634D-02 0.659D-01
 Coeff:      0.503D-01-0.840D-01-0.956D-01 0.243D-01 0.370D+00 0.693D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=1.73D-05 DE=-3.76D-09 OVMax= 1.92D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.73D+00
                    CP:  1.11D+00  1.13D+00
 E= -2902.32438446331     Delta-E=       -0.000000000701 Rises=F Damp=F
 DIIS: error= 4.97D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32438446331     IErMin=13 ErrMin= 4.97D-07
 ErrMax= 4.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 8.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-05 0.250D-03-0.376D-03-0.785D-03-0.472D-02-0.739D-02
 Coeff-Com:  0.199D-01 0.215D-01-0.259D-01-0.390D-01-0.994D-01 0.203D+00
 Coeff-Com:  0.933D+00
 Coeff:     -0.293D-05 0.250D-03-0.376D-03-0.785D-03-0.472D-02-0.739D-02
 Coeff:      0.199D-01 0.215D-01-0.259D-01-0.390D-01-0.994D-01 0.203D+00
 Coeff:      0.933D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.10D-05 DE=-7.01D-10 OVMax= 1.72D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.93D-08    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  1.73D+00
                    CP:  1.09D+00  1.25D+00  1.50D+00
 E= -2902.32438446401     Delta-E=       -0.000000000696 Rises=F Damp=F
 DIIS: error= 4.52D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32438446401     IErMin=14 ErrMin= 4.52D-07
 ErrMax= 4.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 3.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-05-0.173D-02 0.691D-02 0.911D-02 0.450D-02-0.552D-01
 Coeff-Com: -0.389D-01 0.741D-01 0.714D-01-0.198D-01-0.337D+00-0.526D+00
 Coeff-Com:  0.168D+00 0.165D+01
 Coeff:      0.266D-05-0.173D-02 0.691D-02 0.911D-02 0.450D-02-0.552D-01
 Coeff:     -0.389D-01 0.741D-01 0.714D-01-0.198D-01-0.337D+00-0.526D+00
 Coeff:      0.168D+00 0.165D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=3.00D-05 DE=-6.96D-10 OVMax= 3.51D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.28D-08    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  1.73D+00
                    CP:  1.07D+00  1.39D+00  2.31D+00  2.67D+00
 E= -2902.32438446478     Delta-E=       -0.000000000777 Rises=F Damp=F
 DIIS: error= 3.28D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32438446478     IErMin=15 ErrMin= 3.28D-07
 ErrMax= 3.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 2.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-05-0.793D-03 0.261D-02 0.370D-02 0.620D-02-0.112D-01
 Coeff-Com: -0.312D-01 0.229D-02 0.533D-01 0.226D-01-0.278D-01-0.377D+00
 Coeff-Com: -0.752D+00 0.574D+00 0.154D+01
 Coeff:      0.341D-05-0.793D-03 0.261D-02 0.370D-02 0.620D-02-0.112D-01
 Coeff:     -0.312D-01 0.229D-02 0.533D-01 0.226D-01-0.278D-01-0.377D+00
 Coeff:     -0.752D+00 0.574D+00 0.154D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.00D-07 MaxDP=3.12D-05 DE=-7.77D-10 OVMax= 4.48D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.72D+00
                    CP:  1.06D+00  1.45D+00  3.00D+00  3.00D+00  2.41D+00
 E= -2902.32438446561     Delta-E=       -0.000000000822 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32438446561     IErMin=16 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 1.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.418D-06 0.664D-03-0.280D-02-0.364D-02-0.345D-03 0.247D-01
 Coeff-Com:  0.113D-01-0.398D-01-0.147D-01 0.928D-02 0.171D+00 0.143D+00
 Coeff-Com: -0.285D+00-0.658D+00 0.438D+00 0.121D+01
 Coeff:     -0.418D-06 0.664D-03-0.280D-02-0.364D-02-0.345D-03 0.247D-01
 Coeff:      0.113D-01-0.398D-01-0.147D-01 0.928D-02 0.171D+00 0.143D+00
 Coeff:     -0.285D+00-0.658D+00 0.438D+00 0.121D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=3.46D-05 DE=-8.22D-10 OVMax= 2.67D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.88D-08    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.71D+00
                    CP:  1.05D+00  1.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00
 E= -2902.32438446585     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 5.26D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.32438446585     IErMin=17 ErrMin= 5.26D-08
 ErrMax= 5.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 4.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.950D-06 0.449D-03-0.172D-02-0.232D-02-0.155D-02 0.122D-01
 Coeff-Com:  0.121D-01-0.173D-01-0.162D-01-0.449D-02 0.787D-01 0.139D+00
 Coeff-Com:  0.605D-01-0.400D+00-0.173D+00 0.492D+00 0.821D+00
 Coeff:     -0.950D-06 0.449D-03-0.172D-02-0.232D-02-0.155D-02 0.122D-01
 Coeff:      0.121D-01-0.173D-01-0.162D-01-0.449D-02 0.787D-01 0.139D+00
 Coeff:      0.605D-01-0.400D+00-0.173D+00 0.492D+00 0.821D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.73D-08 MaxDP=1.10D-05 DE=-2.46D-10 OVMax= 7.20D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.71D+00
                    CP:  1.05D+00  1.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.33D+00
 E= -2902.32438446591     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 3.41D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.32438446591     IErMin=18 ErrMin= 3.41D-08
 ErrMax= 3.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.393D-07-0.146D-03 0.635D-03 0.809D-03-0.470D-04-0.603D-02
 Coeff-Com: -0.142D-02 0.886D-02 0.395D-02-0.595D-02-0.372D-01-0.299D-01
 Coeff-Com:  0.872D-01 0.144D+00-0.132D+00-0.292D+00 0.633D-01 0.120D+01
 Coeff:      0.393D-07-0.146D-03 0.635D-03 0.809D-03-0.470D-04-0.603D-02
 Coeff:     -0.142D-02 0.886D-02 0.395D-02-0.595D-02-0.372D-01-0.299D-01
 Coeff:      0.872D-01 0.144D+00-0.132D+00-0.292D+00 0.633D-01 0.120D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.85D-08 MaxDP=6.47D-06 DE=-5.64D-11 OVMax= 2.55D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.71D+00
                    CP:  1.06D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.51D+00  1.49D+00
 E= -2902.32438446585     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 2.91D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2902.32438446591     IErMin=19 ErrMin= 2.91D-08
 ErrMax= 2.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-13 BMatP= 2.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-06-0.104D-03 0.414D-03 0.545D-03 0.245D-03-0.325D-02
 Coeff-Com: -0.212D-02 0.443D-02 0.368D-02-0.107D-02-0.196D-01-0.288D-01
 Coeff-Com:  0.682D-02 0.933D-01 0.478D-02-0.139D+00-0.125D+00 0.216D+00
 Coeff-Com:  0.989D+00
 Coeff:      0.165D-06-0.104D-03 0.414D-03 0.545D-03 0.245D-03-0.325D-02
 Coeff:     -0.212D-02 0.443D-02 0.368D-02-0.107D-02-0.196D-01-0.288D-01
 Coeff:      0.682D-02 0.933D-01 0.478D-02-0.139D+00-0.125D+00 0.216D+00
 Coeff:      0.989D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=9.01D-07 DE= 5.82D-11 OVMax= 7.93D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.41D-09    CP:  9.95D-01  1.06D+00  1.25D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.71D+00
                    CP:  1.06D+00  1.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.56D+00  1.56D+00  1.31D+00
 E= -2902.32438446598     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 2.45D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32438446598     IErMin=20 ErrMin= 2.45D-08
 ErrMax= 2.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-13 BMatP= 9.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-07 0.661D-04-0.286D-03-0.367D-03 0.224D-04 0.275D-02
 Coeff-Com:  0.635D-03-0.398D-02-0.193D-02 0.277D-02 0.170D-01 0.147D-01
 Coeff-Com: -0.417D-01-0.668D-01 0.617D-01 0.136D+00-0.263D-01-0.553D+00
 Coeff-Com: -0.115D-01 0.147D+01
 Coeff:     -0.124D-07 0.661D-04-0.286D-03-0.367D-03 0.224D-04 0.275D-02
 Coeff:      0.635D-03-0.398D-02-0.193D-02 0.277D-02 0.170D-01 0.147D-01
 Coeff:     -0.417D-01-0.668D-01 0.617D-01 0.136D+00-0.263D-01-0.553D+00
 Coeff:     -0.115D-01 0.147D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.89D-08 MaxDP=2.13D-06 DE=-1.28D-10 OVMax= 1.09D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.32438446609     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 1.85D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32438446609     IErMin=20 ErrMin= 1.85D-08
 ErrMax= 1.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 5.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.895D-04-0.362D-03-0.471D-03-0.200D-03 0.289D-02 0.174D-02
 Coeff-Com: -0.385D-02-0.338D-02 0.145D-02 0.171D-01 0.264D-01-0.112D-01
 Coeff-Com: -0.809D-01 0.101D-02 0.123D+00 0.102D+00-0.211D+00-0.829D+00
 Coeff-Com:  0.732D-01 0.179D+01
 Coeff:      0.895D-04-0.362D-03-0.471D-03-0.200D-03 0.289D-02 0.174D-02
 Coeff:     -0.385D-02-0.338D-02 0.145D-02 0.171D-01 0.264D-01-0.112D-01
 Coeff:     -0.809D-01 0.101D-02 0.123D+00 0.102D+00-0.211D+00-0.829D+00
 Coeff:      0.732D-01 0.179D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.42D-08 MaxDP=6.79D-06 DE=-1.08D-10 OVMax= 1.58D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.91D-08    CP:  1.00D+00
 E= -2902.32438446597     Delta-E=        0.000000000118 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.32438446609     IErMin=20 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 3.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04 0.124D-04-0.103D-03-0.377D-03 0.367D-03 0.730D-03
 Coeff-Com: -0.331D-03-0.995D-03-0.309D-02 0.217D-02 0.181D-01 0.814D-02
 Coeff-Com: -0.325D-01-0.329D-01 0.430D-01 0.226D+00-0.225D+00-0.772D+00
 Coeff-Com:  0.481D+00 0.129D+01
 Coeff:      0.101D-04 0.124D-04-0.103D-03-0.377D-03 0.367D-03 0.730D-03
 Coeff:     -0.331D-03-0.995D-03-0.309D-02 0.217D-02 0.181D-01 0.814D-02
 Coeff:     -0.325D-01-0.329D-01 0.430D-01 0.226D+00-0.225D+00-0.772D+00
 Coeff:      0.481D+00 0.129D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.24D-08 MaxDP=2.84D-06 DE= 1.18D-10 OVMax= 1.15D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.30D-09    CP:  1.00D+00  1.55D+00
 E= -2902.32438446595     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 3.63D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.32438446609     IErMin=20 ErrMin= 3.63D-09
 ErrMax= 3.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-14 BMatP= 1.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-06-0.308D-04-0.103D-03 0.125D-03 0.218D-03-0.391D-04
 Coeff-Com: -0.432D-03-0.139D-02-0.683D-03 0.577D-02 0.751D-02-0.895D-02
 Coeff-Com: -0.208D-01-0.126D-02 0.865D-01 0.996D-01-0.239D+00-0.283D+00
 Coeff-Com:  0.442D+00 0.914D+00
 Coeff:     -0.134D-06-0.308D-04-0.103D-03 0.125D-03 0.218D-03-0.391D-04
 Coeff:     -0.432D-03-0.139D-02-0.683D-03 0.577D-02 0.751D-02-0.895D-02
 Coeff:     -0.208D-01-0.126D-02 0.865D-01 0.996D-01-0.239D+00-0.283D+00
 Coeff:      0.442D+00 0.914D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.53D-09 MaxDP=5.81D-07 DE= 1.91D-11 OVMax= 4.10D-07

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2902.32438447     A.U. after   23 cycles
            NFock= 23  Conv=0.75D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892822197767D+03 PE=-1.122494027150D+04 EE= 3.248768214117D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Mar  9 05:22:43 2022, MaxMem=  1073741824 cpu:      5473.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.78929607D+02


 **** Warning!!: The largest beta MO coefficient is  0.79817833D+02

 Leave Link  801 at Wed Mar  9 05:22:44 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Wed Mar  9 05:22:45 2022, MaxMem=  1073741824 cpu:         2.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar  9 05:22:46 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar  9 05:57:25 2022, MaxMem=  1073741824 cpu:      8311.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.65D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.35D+01 8.12D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.23D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.95D-03 4.88D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.73D-05 6.89D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.69D-07 4.18D-05.
    107 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.40D-09 3.17D-06.
     40 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.62D-11 3.26D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.88D-13 2.25D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 6.48D-15 3.58D-09.
      3 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 4.44D-15 4.17D-09.
      2 vectors produced by pass 11 Test12= 6.72D-14 1.00D-09 XBig12= 4.04D-15 4.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   806 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar  9 08:28:11 2022, MaxMem=  1073741824 cpu:     36175.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Wed Mar  9 08:28:51 2022, MaxMem=  1073741824 cpu:       157.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar  9 08:28:51 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar  9 08:53:43 2022, MaxMem=  1073741824 cpu:      5969.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62326807D+00 1.58744173D+00 1.95836443D+00
 Polarizability= 2.29019960D+02-4.15867311D-01 1.94955068D+02
                -4.02673475D+00 3.02716798D+00 1.89590379D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000102387    0.000063642   -0.000009361
      2        6          -0.000038916    0.000002575   -0.000016018
      3        6          -0.000160415    0.000036550   -0.000026081
      4        1           0.000110154   -0.000069792   -0.000024019
      5        1           0.000005871    0.000002033    0.000007309
      6        6           0.000063976   -0.000055557    0.000029175
      7        1          -0.000029166   -0.000038450   -0.000071926
      8        1           0.000011948   -0.000011238    0.000007415
      9        7           0.000049637   -0.000004885    0.000238349
     10        1           0.000000778   -0.000043415   -0.000052476
     11        1           0.000004583   -0.000018853    0.000045133
     12        1           0.000053961   -0.000000679   -0.000032263
     13        6          -0.000067024    0.000217914    0.000132985
     14        1          -0.000052935   -0.000107408   -0.000072465
     15        8           0.000152454    0.000008375    0.000100257
     16        8          -0.000051118    0.000048055   -0.000013066
     17        1           0.000097083    0.000057655    0.000069989
     18        6           0.000016456   -0.000061562   -0.000017508
     19        6          -0.000045470   -0.000000026    0.000013686
     20        6          -0.000015242   -0.000101642    0.000039164
     21        1           0.000008544   -0.000007028   -0.000004492
     22        1          -0.000000087    0.000021768    0.000002151
     23        6           0.000072713   -0.000125443    0.000026178
     24        1           0.000003993    0.000024544   -0.000028683
     25        1          -0.000031161    0.000006094   -0.000016341
     26        6           0.000077964    0.000093330    0.000020721
     27        7           0.000006173    0.000063852    0.000002520
     28        1          -0.000003213   -0.000036307   -0.000001277
     29        1           0.000007481    0.000032841   -0.000014427
     30        1          -0.000065824   -0.000092931   -0.000055655
     31        8          -0.000225569   -0.000043234   -0.000085441
     32        8          -0.000045221    0.000012774    0.000057264
     33        1           0.000026507    0.000107599   -0.000053655
     34       29          -0.000014202   -0.000038582   -0.000353485
     35       17          -0.000016634   -0.000033873    0.000128923
     36        1          -0.000010468    0.000091304    0.000027423
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000353485 RMS     0.000075140
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar  9 08:53:44 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000326720 RMS     0.000075046
 Search for a local minimum.
 Step number   5 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .75046D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.99D-06 DEPred=-4.20D-05 R= 2.38D-01
 Trust test= 2.38D-01 RLast= 1.05D-01 DXMaxT set to 1.11D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00054   0.00096   0.00313   0.00406   0.00501
     Eigenvalues ---    0.00621   0.00712   0.00984   0.01305   0.01402
     Eigenvalues ---    0.01441   0.01795   0.01871   0.01926   0.01998
     Eigenvalues ---    0.02565   0.02966   0.03385   0.03578   0.03738
     Eigenvalues ---    0.03804   0.04171   0.04208   0.04248   0.04314
     Eigenvalues ---    0.04422   0.04498   0.04502   0.04606   0.04622
     Eigenvalues ---    0.04810   0.04921   0.05013   0.05261   0.05452
     Eigenvalues ---    0.05516   0.05743   0.05808   0.06245   0.06452
     Eigenvalues ---    0.06503   0.06529   0.06563   0.06741   0.07029
     Eigenvalues ---    0.07161   0.07275   0.07448   0.08306   0.08779
     Eigenvalues ---    0.09047   0.09662   0.09686   0.10315   0.10450
     Eigenvalues ---    0.10732   0.12224   0.15500   0.17079   0.17413
     Eigenvalues ---    0.17741   0.19141   0.21304   0.22309   0.23605
     Eigenvalues ---    0.23828   0.24505   0.24951   0.25341   0.25525
     Eigenvalues ---    0.25888   0.25947   0.28631   0.30178   0.30253
     Eigenvalues ---    0.31149   0.32066   0.32369   0.34369   0.35438
     Eigenvalues ---    0.35682   0.35855   0.35898   0.36015   0.36031
     Eigenvalues ---    0.36239   0.36476   0.36530   0.36706   0.36711
     Eigenvalues ---    0.36829   0.37261   0.37274   0.41304   0.45683
     Eigenvalues ---    0.47525   0.51005   0.53121   0.55396   0.56049
     Eigenvalues ---    0.81574   0.91066
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-4.75242304D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  7.23D-04 SmlDif=  1.00D-05
 RMS Error=  0.3854724103D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.47962    0.40050    0.09102    0.03700   -0.00813
 Iteration  1 RMS(Cart)=  0.01516681 RMS(Int)=  0.00005856
 Iteration  2 RMS(Cart)=  0.00009826 RMS(Int)=  0.00002981
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002981
 ITry= 1 IFail=0 DXMaxC= 8.30D-02 DCOld= 1.00D+10 DXMaxT= 1.11D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86409  -0.00009  -0.00008   0.00003  -0.00010   2.86399
    R2        2.88246   0.00012  -0.00015   0.00024   0.00005   2.88251
    R3        2.05218   0.00005   0.00027  -0.00025   0.00002   2.05219
    R4        2.04844   0.00000   0.00000   0.00001   0.00001   2.04845
    R5        2.82448  -0.00005   0.00008   0.00003   0.00012   2.82460
    R6        2.05176   0.00005   0.00004   0.00003   0.00007   2.05183
    R7        2.04482   0.00002  -0.00012   0.00009  -0.00003   2.04479
    R8        2.92504   0.00001  -0.00036  -0.00008  -0.00041   2.92463
    R9        2.04915  -0.00008  -0.00006  -0.00008  -0.00014   2.04901
   R10        2.04909  -0.00001  -0.00004   0.00003  -0.00001   2.04908
   R11        2.79863   0.00006   0.00012   0.00008   0.00030   2.79893
   R12        2.85023   0.00033   0.00016   0.00066   0.00081   2.85104
   R13        2.05188   0.00006   0.00023  -0.00004   0.00019   2.05207
   R14        1.90704   0.00002   0.00002   0.00004   0.00006   1.90710
   R15        3.84855  -0.00021   0.00130  -0.00183  -0.00048   3.84807
   R16        2.30601   0.00010   0.00006   0.00007   0.00008   2.30608
   R17        2.46208   0.00008  -0.00012   0.00003  -0.00009   2.46199
   R18        3.84522   0.00005  -0.00082   0.00068  -0.00018   3.84504
   R19        1.81578  -0.00010  -0.00006  -0.00009  -0.00015   1.81563
   R20        2.91530   0.00001   0.00018  -0.00019   0.00000   2.91530
   R21        2.79755  -0.00001   0.00004  -0.00008  -0.00004   2.79751
   R22        2.04770   0.00002   0.00000   0.00002   0.00002   2.04772
   R23        2.04517   0.00003   0.00010  -0.00003   0.00007   2.04523
   R24        2.92223   0.00002  -0.00030   0.00025  -0.00005   2.92218
   R25        2.04858   0.00000  -0.00003   0.00003   0.00000   2.04858
   R26        2.04850  -0.00001   0.00000  -0.00003  -0.00002   2.04847
   R27        2.88918  -0.00008  -0.00021   0.00000  -0.00022   2.88896
   R28        2.05326  -0.00001  -0.00013   0.00010  -0.00003   2.05323
   R29        2.04925  -0.00003  -0.00009   0.00002  -0.00007   2.04918
   R30        2.84695  -0.00003   0.00017  -0.00013   0.00005   2.84700
   R31        2.78080  -0.00019   0.00003   0.00002   0.00005   2.78085
   R32        2.06000  -0.00009  -0.00015  -0.00001  -0.00016   2.05984
   R33        2.28705   0.00023  -0.00014   0.00013  -0.00001   2.28703
   R34        2.48380  -0.00007   0.00021  -0.00018   0.00004   2.48384
   R35        1.91754  -0.00009  -0.00026   0.00010  -0.00016   1.91739
   R36        3.80529  -0.00022   0.00070  -0.00022   0.00048   3.80577
   R37        1.81298   0.00004   0.00003   0.00003   0.00006   1.81304
   R38        4.30050  -0.00007  -0.00228   0.00075  -0.00153   4.29897
    A1        1.79673   0.00002  -0.00099   0.00077  -0.00019   1.79654
    A2        1.92586  -0.00005  -0.00001  -0.00069  -0.00069   1.92517
    A3        1.95374  -0.00002   0.00018  -0.00012   0.00004   1.95378
    A4        1.93918   0.00008   0.00039   0.00019   0.00059   1.93977
    A5        1.95832  -0.00002   0.00024  -0.00013   0.00009   1.95841
    A6        1.88971   0.00000   0.00016  -0.00002   0.00014   1.88985
    A7        1.81007  -0.00002  -0.00058   0.00032  -0.00015   1.80992
    A8        1.93768   0.00005  -0.00027   0.00091   0.00061   1.93829
    A9        1.99124  -0.00003   0.00078  -0.00100  -0.00025   1.99100
   A10        1.90587  -0.00001  -0.00001   0.00001  -0.00002   1.90585
   A11        1.91549   0.00003   0.00017  -0.00010   0.00001   1.91550
   A12        1.90070  -0.00001  -0.00011  -0.00010  -0.00020   1.90050
   A13        1.80989  -0.00004  -0.00080   0.00030  -0.00036   1.80953
   A14        1.97399   0.00004   0.00024   0.00010   0.00030   1.97429
   A15        1.93274  -0.00001  -0.00013  -0.00019  -0.00036   1.93238
   A16        1.97063  -0.00002   0.00033   0.00009   0.00036   1.97099
   A17        1.89375   0.00005   0.00028  -0.00018   0.00007   1.89382
   A18        1.88170  -0.00001   0.00006  -0.00012  -0.00003   1.88167
   A19        1.85368  -0.00004  -0.00032   0.00002  -0.00019   1.85349
   A20        1.96633   0.00000   0.00020   0.00128   0.00137   1.96770
   A21        1.93923   0.00000   0.00029  -0.00061  -0.00034   1.93889
   A22        1.90080   0.00004  -0.00003  -0.00008  -0.00007   1.90073
   A23        1.93046  -0.00003   0.00005  -0.00067  -0.00066   1.92980
   A24        1.87375   0.00004  -0.00020   0.00004  -0.00014   1.87361
   A25        1.88335   0.00005  -0.00054   0.00062   0.00016   1.88351
   A26        1.91071  -0.00003  -0.00015  -0.00005  -0.00021   1.91051
   A27        1.98117  -0.00004   0.00056  -0.00011   0.00034   1.98150
   A28        1.91594   0.00002  -0.00051   0.00004  -0.00051   1.91543
   A29        1.95850   0.00001   0.00007   0.00037   0.00051   1.95901
   A30        1.81294  -0.00002   0.00055  -0.00092  -0.00036   1.81259
   A31        2.13052  -0.00016  -0.00061  -0.00012  -0.00066   2.12986
   A32        2.08169   0.00026   0.00066   0.00025   0.00087   2.08256
   A33        2.07097  -0.00010  -0.00006  -0.00012  -0.00021   2.07076
   A34        2.00526   0.00002   0.00133  -0.00032   0.00106   2.00632
   A35        1.98777   0.00013   0.00027   0.00022   0.00049   1.98826
   A36        1.83638  -0.00005   0.00036  -0.00025   0.00014   1.83651
   A37        1.94815   0.00001  -0.00001   0.00002   0.00001   1.94817
   A38        1.98780   0.00001  -0.00016   0.00004  -0.00013   1.98767
   A39        1.87793   0.00000   0.00019  -0.00020  -0.00002   1.87791
   A40        1.91128   0.00004  -0.00033   0.00023  -0.00010   1.91118
   A41        1.89841   0.00000  -0.00003   0.00013   0.00010   1.89851
   A42        1.84139  -0.00001   0.00001  -0.00004   0.00000   1.84139
   A43        1.94049   0.00001   0.00040  -0.00036   0.00003   1.94053
   A44        1.92889   0.00000  -0.00021   0.00031   0.00009   1.92898
   A45        1.92906  -0.00001   0.00005  -0.00016  -0.00011   1.92894
   A46        1.94544   0.00002  -0.00011   0.00026   0.00014   1.94559
   A47        1.87948  -0.00001  -0.00014  -0.00001  -0.00014   1.87934
   A48        1.79025  -0.00001  -0.00005   0.00009   0.00006   1.79031
   A49        1.93443  -0.00006  -0.00052  -0.00008  -0.00060   1.93383
   A50        1.95833   0.00005   0.00018  -0.00010   0.00007   1.95841
   A51        1.92976   0.00002  -0.00013   0.00040   0.00026   1.93002
   A52        1.96013  -0.00001   0.00050  -0.00052  -0.00002   1.96011
   A53        1.89042   0.00001  -0.00001   0.00020   0.00020   1.89062
   A54        2.11337   0.00009  -0.00014   0.00022   0.00007   2.11344
   A55        1.82817   0.00002  -0.00035   0.00043   0.00008   1.82825
   A56        1.91044  -0.00003   0.00008  -0.00026  -0.00018   1.91027
   A57        1.89786  -0.00017   0.00026   0.00023   0.00049   1.89835
   A58        1.83792   0.00003   0.00012  -0.00032  -0.00020   1.83772
   A59        1.86372   0.00005   0.00006  -0.00037  -0.00031   1.86341
   A60        2.10398   0.00000   0.00027  -0.00009   0.00017   2.10415
   A61        2.08222  -0.00011  -0.00044  -0.00001  -0.00045   2.08177
   A62        2.09589   0.00011   0.00017   0.00011   0.00028   2.09617
   A63        1.79765   0.00006   0.00062  -0.00050   0.00013   1.79778
   A64        1.86683   0.00004   0.00038   0.00008   0.00046   1.86729
   A65        2.19213   0.00014  -0.00061   0.00079   0.00018   2.19231
   A66        1.87525  -0.00004  -0.00001   0.00015   0.00014   1.87539
   A67        1.93064  -0.00013   0.00140  -0.00136   0.00004   1.93068
   A68        1.78378  -0.00008  -0.00179   0.00086  -0.00093   1.78285
   A69        1.97859  -0.00019  -0.00042  -0.00013  -0.00054   1.97805
   A70        1.42626   0.00009  -0.00062   0.00030  -0.00026   1.42600
   A71        1.64855  -0.00002   0.00145  -0.00060   0.00077   1.64932
   A72        1.55987  -0.00017  -0.00390   0.00094  -0.00298   1.55690
   A73        2.76238   0.00016   0.01875  -0.00166   0.01707   2.77945
   A74        1.68971   0.00018  -0.00045   0.00016  -0.00027   1.68944
   A75        2.98614  -0.00008  -0.00452   0.00124  -0.00324   2.98290
   A76        2.99796  -0.00026   0.00513  -0.00165   0.00346   3.00142
    D1        0.68604   0.00004   0.00297  -0.00259   0.00042   0.68647
    D2       -1.35865   0.00004   0.00343  -0.00320   0.00024  -1.35841
    D3        2.76901   0.00004   0.00320  -0.00303   0.00021   2.76922
    D4       -1.38462  -0.00004   0.00306  -0.00291   0.00016  -1.38445
    D5        2.85387  -0.00004   0.00353  -0.00353  -0.00002   2.85385
    D6        0.69835  -0.00004   0.00330  -0.00336  -0.00005   0.69830
    D7        2.79275   0.00001   0.00275  -0.00233   0.00043   2.79318
    D8        0.74805   0.00001   0.00321  -0.00295   0.00025   0.74830
    D9       -1.40747   0.00001   0.00298  -0.00278   0.00022  -1.40725
   D10       -0.61286  -0.00005  -0.00387   0.00178  -0.00212  -0.61498
   D11       -2.75358  -0.00002  -0.00388   0.00142  -0.00249  -2.75607
   D12        1.41530  -0.00002  -0.00404   0.00164  -0.00240   1.41290
   D13        1.44847  -0.00007  -0.00425   0.00150  -0.00276   1.44571
   D14       -0.69225  -0.00004  -0.00426   0.00113  -0.00313  -0.69539
   D15       -2.80655  -0.00004  -0.00442   0.00136  -0.00304  -2.80959
   D16       -2.71643  -0.00003  -0.00360   0.00152  -0.00210  -2.71852
   D17        1.42604   0.00001  -0.00361   0.00116  -0.00246   1.42357
   D18       -0.68826   0.00001  -0.00377   0.00138  -0.00238  -0.69064
   D19       -0.49811  -0.00003  -0.00082   0.00231   0.00146  -0.49665
   D20       -2.58262  -0.00006   0.00019   0.00193   0.00210  -2.58052
   D21        1.68391   0.00001  -0.00074   0.00317   0.00248   1.68639
   D22        1.56869   0.00002  -0.00145   0.00354   0.00208   1.57077
   D23       -0.51582  -0.00002  -0.00043   0.00316   0.00272  -0.51310
   D24       -2.53247   0.00005  -0.00137   0.00440   0.00310  -2.52937
   D25       -2.63221   0.00001  -0.00149   0.00336   0.00183  -2.63038
   D26        1.56647  -0.00002  -0.00048   0.00297   0.00247   1.56894
   D27       -0.45018   0.00004  -0.00141   0.00422   0.00285  -0.44733
   D28        0.31496   0.00002   0.00341  -0.00050   0.00292   0.31788
   D29       -1.76455   0.00001   0.00353  -0.00114   0.00235  -1.76220
   D30        2.41526  -0.00004   0.00343  -0.00164   0.00181   2.41708
   D31        2.45791   0.00003   0.00336  -0.00014   0.00325   2.46116
   D32        0.37839   0.00002   0.00348  -0.00077   0.00268   0.38107
   D33       -1.72498  -0.00003   0.00339  -0.00127   0.00214  -1.72283
   D34       -1.74050   0.00003   0.00383  -0.00035   0.00348  -1.73701
   D35        2.46317   0.00002   0.00395  -0.00098   0.00291   2.46609
   D36        0.35981  -0.00003   0.00386  -0.00149   0.00238   0.36218
   D37        0.11128  -0.00002  -0.00163  -0.00111  -0.00273   0.10855
   D38        2.19247  -0.00001  -0.00241  -0.00078  -0.00318   2.18929
   D39       -2.08420  -0.00002  -0.00200  -0.00167  -0.00363  -2.08783
   D40        2.23325  -0.00003  -0.00159   0.00039  -0.00124   2.23202
   D41       -1.96874  -0.00002  -0.00237   0.00071  -0.00169  -1.97042
   D42        0.03778  -0.00003  -0.00196  -0.00018  -0.00214   0.03564
   D43       -1.99470   0.00003  -0.00181  -0.00001  -0.00183  -1.99653
   D44        0.08649   0.00004  -0.00259   0.00032  -0.00228   0.08421
   D45        2.09301   0.00003  -0.00218  -0.00057  -0.00274   2.09027
   D46        1.96620  -0.00002   0.00531   0.00222   0.00761   1.97380
   D47       -1.17053   0.00001   0.00485   0.00167   0.00660  -1.16394
   D48       -0.08569   0.00001   0.00561   0.00147   0.00705  -0.07864
   D49        3.06077   0.00004   0.00515   0.00092   0.00604   3.06681
   D50       -2.17645   0.00000   0.00567   0.00229   0.00796  -2.16849
   D51        0.97001   0.00004   0.00520   0.00174   0.00695   0.97696
   D52       -2.14170  -0.00002  -0.00030  -0.00156  -0.00193  -2.14363
   D53        1.37560  -0.00018  -0.01928   0.00006  -0.01929   1.35631
   D54       -0.00061   0.00003  -0.00053  -0.00055  -0.00106  -0.00167
   D55       -2.76650  -0.00013  -0.01951   0.00108  -0.01842  -2.78491
   D56        2.06777   0.00004  -0.00076  -0.00086  -0.00163   2.06614
   D57       -0.69812  -0.00011  -0.01974   0.00077  -0.01898  -0.71710
   D58        0.08872   0.00001  -0.00625  -0.00202  -0.00822   0.08050
   D59       -3.05771  -0.00002  -0.00579  -0.00147  -0.00721  -3.06492
   D60       -0.03423   0.00003   0.00267   0.00140   0.00407  -0.03016
   D61        3.11206   0.00006   0.00223   0.00087   0.00310   3.11516
   D62       -0.04741  -0.00003   0.00365   0.00139   0.00500  -0.04241
   D63       -3.04538   0.00023  -0.00148   0.00304   0.00154  -3.04383
   D64        1.36957   0.00004  -0.00446   0.00140  -0.00302   1.36655
   D65        0.26371  -0.00003  -0.00447   0.00374  -0.00073   0.26298
   D66       -1.82809  -0.00002  -0.00475   0.00415  -0.00061  -1.82870
   D67        2.36887  -0.00001  -0.00470   0.00419  -0.00051   2.36836
   D68       -1.76808   0.00000  -0.00490   0.00411  -0.00079  -1.76887
   D69        2.42331   0.00001  -0.00518   0.00452  -0.00067   2.42264
   D70        0.33708   0.00002  -0.00513   0.00456  -0.00057   0.33652
   D71        2.35696  -0.00001  -0.00472   0.00389  -0.00083   2.35612
   D72        0.26516   0.00000  -0.00501   0.00430  -0.00071   0.26444
   D73       -1.82106   0.00001  -0.00496   0.00434  -0.00062  -1.82168
   D74       -0.63937   0.00001   0.00307  -0.00233   0.00073  -0.63863
   D75        1.33429   0.00000   0.00348  -0.00236   0.00112   1.33541
   D76       -2.86585   0.00003   0.00082  -0.00044   0.00038  -2.86547
   D77        1.43994  -0.00001   0.00334  -0.00253   0.00080   1.44074
   D78       -2.86959  -0.00002   0.00375  -0.00256   0.00119  -2.86840
   D79       -0.78655   0.00001   0.00109  -0.00064   0.00045  -0.78610
   D80       -2.78258   0.00001   0.00323  -0.00237   0.00086  -2.78172
   D81       -0.80893   0.00000   0.00364  -0.00239   0.00125  -0.80768
   D82        1.27411   0.00003   0.00098  -0.00047   0.00051   1.27462
   D83        0.19671   0.00000   0.00402  -0.00354   0.00047   0.19719
   D84       -1.86338   0.00001   0.00443  -0.00402   0.00040  -1.86297
   D85        2.30397   0.00000   0.00468  -0.00415   0.00053   2.30449
   D86        2.29604   0.00000   0.00453  -0.00408   0.00045   2.29649
   D87        0.23595   0.00001   0.00494  -0.00456   0.00038   0.23633
   D88       -1.87989   0.00000   0.00519  -0.00469   0.00050  -1.87939
   D89       -1.89758  -0.00001   0.00432  -0.00403   0.00029  -1.89729
   D90        2.32552   0.00000   0.00473  -0.00450   0.00022   2.32573
   D91        0.20967  -0.00001   0.00498  -0.00464   0.00034   0.21001
   D92       -2.74693   0.00014  -0.00210   0.00127  -0.00083  -2.74776
   D93       -0.59781   0.00000  -0.00216   0.00212  -0.00004  -0.59785
   D94        1.39510   0.00005  -0.00223   0.00179  -0.00044   1.39466
   D95       -0.68353   0.00008  -0.00279   0.00141  -0.00137  -0.68491
   D96        1.46558  -0.00007  -0.00284   0.00226  -0.00059   1.46500
   D97       -2.82470  -0.00001  -0.00292   0.00193  -0.00098  -2.82568
   D98        1.43025   0.00010  -0.00254   0.00160  -0.00095   1.42930
   D99       -2.70382  -0.00005  -0.00260   0.00244  -0.00016  -2.70398
   D100      -0.71092   0.00001  -0.00267   0.00212  -0.00055  -0.71147
   D101       2.52941   0.00004   0.00222   0.00387   0.00609   2.53550
   D102      -0.66242   0.00004   0.00210   0.00408   0.00618  -0.65624
   D103       0.41363   0.00009   0.00258   0.00290   0.00548   0.41910
   D104      -2.77821   0.00009   0.00246   0.00311   0.00556  -2.77264
   D105      -1.57850   0.00009   0.00234   0.00337   0.00571  -1.57279
   D106       1.51285   0.00010   0.00221   0.00359   0.00580   1.51865
   D107       0.78003   0.00002  -0.00057   0.00013  -0.00043   0.77960
   D108      -1.18746  -0.00004  -0.00126   0.00021  -0.00105  -1.18851
   D109      -3.12111   0.00014   0.00017  -0.00023  -0.00006  -3.12117
   D110       3.06251   0.00003  -0.00081   0.00083   0.00003   3.06253
   D111       1.09502  -0.00002  -0.00151   0.00091  -0.00060   1.09442
   D112      -0.83863   0.00016  -0.00008   0.00047   0.00039  -0.83824
   D113      -1.24550   0.00001  -0.00052   0.00039  -0.00013  -1.24562
   D114       3.07020  -0.00004  -0.00122   0.00047  -0.00075   3.06945
   D115       1.13655   0.00014   0.00021   0.00003   0.00024   1.13679
   D116       0.05772   0.00004   0.00105  -0.00043   0.00062   0.05834
   D117      -3.13387   0.00004   0.00093  -0.00023   0.00070  -3.13317
   D118      -1.73165  -0.00020  -0.01528  -0.00233  -0.01759  -1.74923
   D119       1.04548  -0.00003   0.00303  -0.00373  -0.00071   1.04477
   D120       2.38044  -0.00027  -0.01724  -0.00077  -0.01800   2.36244
   D121      -1.12561  -0.00010   0.00106  -0.00217  -0.00113  -1.12675
   D122       0.38823  -0.00013  -0.01689  -0.00083  -0.01771   0.37053
   D123      -3.11783   0.00004   0.00141  -0.00223  -0.00083  -3.11866
         Item               Value     Threshold  Converged?
 Maximum Force            0.000327     0.000450     YES
 RMS     Force            0.000075     0.000300     YES
 Maximum Displacement     0.083047     0.001800     NO 
 RMS     Displacement     0.015165     0.001200     NO 
 Predicted change in Energy=-1.405347D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar  9 08:53:44 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.908776   -1.242587    1.296878
      2          6           0       -2.395575   -1.771012   -0.027627
      3          6           0       -3.763974   -0.050133    0.880448
      4          1           0       -2.079610   -0.929746    1.924534
      5          1           0       -3.480958   -1.988665    1.836335
      6          6           0       -3.007675    0.535542   -0.336193
      7          1           0       -3.905235    0.671439    1.677359
      8          1           0       -4.744087   -0.377217    0.551577
      9          7           0       -2.099405   -0.533413   -0.811723
     10          1           0       -3.160819   -2.344723   -0.541610
     11          1           0       -1.501245   -2.374555    0.054595
     12          1           0       -2.263303   -0.709058   -1.791908
     13          6           0       -2.188152    1.752035    0.016965
     14          1           0       -3.698054    0.827155   -1.122030
     15          8           0       -0.968493    1.744619   -0.022700
     16          8           0       -2.794592    2.846346    0.380397
     17          1           0       -3.753228    2.783758    0.365662
     18          6           0        2.625139    1.365966   -1.250846
     19          6           0        3.988805    1.377100   -0.529567
     20          6           0        3.829971    0.413888    0.669684
     21          1           0        4.241973    2.373524   -0.185722
     22          1           0        4.775774    1.050220   -1.199566
     23          6           0        2.501931   -0.279776    0.365904
     24          1           0        3.767433    0.966732    1.602951
     25          1           0        4.653377   -0.287835    0.743632
     26          6           0        1.690336   -0.920436    1.461627
     27          7           0        1.681884    0.751471   -0.289499
     28          1           0        2.646165    0.739754   -2.134938
     29          1           0        2.268364    2.349230   -1.528799
     30          1           0        1.466697    1.457225    0.406986
     31          8           0        0.480870   -0.904076    1.421385
     32          8           0        2.309044   -1.548958    2.436193
     33          1           0        3.265072   -1.494017    2.377208
     34         29           0       -0.143293    0.027529   -0.737320
     35         17           0        0.548114   -1.536777   -2.237369
     36          1           0        2.663839   -1.067409   -0.370008
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515560   0.000000
     3  C    1.525360   2.378769   0.000000
     4  H    1.085973   2.149068   2.168160   0.000000
     5  H    1.083993   2.167899   2.179845   1.758655   0.000000
     6  C    2.416287   2.406257   1.547649   2.849432   3.363852
     7  H    2.191162   3.339404   1.084292   2.440860   2.698414
     8  H    2.161644   2.791711   1.084325   3.047907   2.417201
     9  N    2.367321   1.494716   2.422353   2.764882   3.322448
    10  H    2.158302   1.085781   2.766078   3.041880   2.425673
    11  H    2.192204   1.082058   3.347373   2.432827   2.691240
    12  H    3.200295   2.063475   3.134913   3.727517   4.035372
    13  C    3.335451   3.529430   2.544922   3.292803   4.355949
    14  H    3.279926   3.105583   2.187213   3.871384   4.089976
    15  O    3.798603   3.794239   3.442605   3.489775   4.868871
    16  O    4.191938   4.652493   3.095051   4.141790   5.095899
    17  H    4.218023   4.769049   2.880288   4.361329   5.001303
    18  C    6.627191   6.045202   6.882479   6.122744   7.620280
    19  C    7.601005   7.136025   8.008166   6.940447   8.527792
    20  C    6.967639   6.634565   7.611027   6.188954   7.783510
    21  H    8.149084   7.826827   8.432439   7.438224   9.097312
    22  H    8.398898   7.794936   8.858020   7.789515   9.307263
    23  C    5.573999   5.134610   6.291189   4.882858   6.393547
    24  H    7.038930   6.938062   7.634011   6.155320   7.831221
    25  H    7.642237   7.244473   8.421818   6.865835   8.381780
    26  C    4.613323   4.431255   5.553800   3.798270   5.293751
    27  N    5.250430   4.801788   5.627496   4.677314   6.219522
    28  H    6.823812   6.013639   7.127858   6.449767   7.794673
    29  H    6.905678   6.401738   6.924632   6.448416   7.949603
    30  H    5.217821   5.052480   5.464084   4.536174   6.196490
    31  O    3.408781   3.335438   4.363545   2.609573   4.128511
    32  O    5.349536   5.315369   6.445802   4.461557   5.837576
    33  H    6.272697   6.156531   7.330251   5.393416   6.785731
    34  Cu   3.660471   2.968365   3.966426   3.427997   4.672125
    35  Cl   4.952528   3.688242   5.524943   4.959320   5.747408
    36  H    5.819212   5.119566   6.626860   5.271070   6.593573
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208726   0.000000
     8  H    2.153228   1.752352   0.000000
     9  N    1.481131   3.302759   2.979485   0.000000
    10  H    2.891639   3.817750   2.751886   2.116697   0.000000
    11  H    3.300107   4.206020   3.840881   2.120873   1.763670
    12  H    2.054805   4.078912   3.428750   1.009195   2.245926
    13  C    1.508706   2.621635   3.369322   2.432668   4.247531
    14  H    1.085910   2.811361   2.312069   2.122054   3.268994
    15  O    2.391319   3.558984   4.368877   2.662883   4.668862
    16  O    2.428728   2.765114   3.771099   3.650644   5.285018
    17  H    2.470409   2.491093   3.317850   3.889086   5.241699
    18  C    5.766696   7.190447   7.784144   5.110947   6.910104
    19  C    7.049563   8.227049   8.972731   6.387172   8.060349
    20  C    6.912307   7.804816   8.611287   6.184614   7.612379
    21  H    7.480522   8.529077   9.426529   7.003944   8.785775
    22  H    7.848081   9.153146   9.784264   7.065861   8.657254
    23  C    5.613684   6.608820   7.249051   4.756410   6.095435
    24  H    7.060333   7.678709   8.680873   6.519270   7.972801
    25  H    7.780469   8.662672   9.399851   6.933939   8.181949
    26  C    5.236729   5.821599   6.521125   4.436219   5.438313
    27  N    4.694760   5.923751   6.578331   4.027628   5.753411
    28  H    5.936590   7.580179   7.942343   5.088446   6.765631
    29  H    5.705118   7.155960   7.806148   5.282162   7.244569
    30  H    4.628371   5.575747   6.477648   4.262039   6.063707
    31  O    4.163115   4.667514   5.322999   3.432489   4.380720
    32  O    6.348131   6.642533   7.394011   5.569085   6.278530
    33  H    7.129447   7.522785   8.290162   6.314242   7.108816
    34  Cu   2.936608   4.516359   4.795037   2.036312   3.843351
    35  Cl   4.533499   6.327213   6.093455   3.169947   4.157470
    36  H    5.893782   7.097044   7.496869   4.813394   5.965536
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.600804   0.000000
    13  C    4.183539   3.055265   0.000000
    14  H    4.057260   2.206172   2.105355   0.000000
    15  O    4.154201   3.290464   1.220326   3.082331   0.000000
    16  O    5.388570   4.200246   1.302831   2.674072   2.170467
    17  H    5.637054   4.367464   1.906700   2.458570   2.997563
    18  C    5.720377   5.338102   4.992410   6.347415   3.816531
    19  C    6.675089   6.710768   6.212412   7.729246   4.996677
    20  C    6.047778   6.666966   6.199555   7.749334   5.027474
    21  H    7.455640   7.375687   6.463268   8.143215   5.250814
    22  H    7.259681   7.279734   7.104136   8.477117   5.904558
    23  C    4.528845   5.248608   5.123172   6.471403   4.036463
    24  H    6.428109   7.120612   6.212974   7.948490   5.067233
    25  H    6.535178   7.378811   7.176046   8.629617   6.026903
    26  C    3.778941   5.124591   4.926643   6.226082   4.046618
    27  N    4.474678   4.467088   4.009018   5.444498   2.842890
    28  H    5.629741   5.130263   5.387580   6.425164   4.305468
    29  H    6.247499   5.473423   4.754636   6.170925   3.620930
    30  H    4.859568   4.841572   3.687404   5.423055   2.489453
    31  O    2.821206   4.230102   4.018830   5.189366   3.346882
    32  O    4.568580   6.283997   6.080623   7.375099   5.257000
    33  H    5.374724   6.968545   6.770912   8.131275   5.845630
    34  Cu   2.870744   2.479750   2.779265   3.663841   2.034707
    35  Cl   3.186667   2.964392   4.835851   4.986191   4.239388
    36  H    4.385983   5.140714   5.625018   6.680463   4.606730
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960790   0.000000
    18  C    5.850296   6.731033   0.000000
    19  C    7.000085   7.919545   1.542709   0.000000
    20  C    7.062958   7.950700   2.458965   1.546353   0.000000
    21  H    7.075118   8.024684   2.182617   1.084059   2.177530
    22  H    7.939319   8.843018   2.174294   1.084006   2.189419
    23  C    6.150286   6.965075   2.310309   2.399562   1.528772
    24  H    6.934534   7.835357   3.099739   2.182896   1.086524
    25  H    8.088713   8.958156   3.290402   2.198795   1.084381
    26  C    5.955861   6.674922   3.668651   3.811362   2.643035
    27  N    4.987595   5.839509   1.480379   2.402276   2.376610
    28  H    6.353462   7.168207   1.083606   2.187718   3.061616
    29  H    5.433754   6.327510   1.082292   2.214366   3.319261
    30  H    4.482070   5.386002   2.024531   2.691576   2.596657
    31  O    5.087039   5.713340   4.109963   4.616880   3.676760
    32  O    7.042165   7.733735   4.710728   4.492120   3.047382
    33  H    7.716575   8.461809   4.663881   4.149270   2.621994
    34  Cu   4.027953   4.673863   3.117585   4.351865   4.232701
    35  Cl   6.102307   6.629052   3.703130   4.821371   4.798608
    36  H    6.758333   7.520070   2.588182   2.785071   2.152921
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750416   0.000000
    23  C    3.220565   3.064301   0.000000
    24  H    2.324565   2.979567   2.164617   0.000000
    25  H    2.848822   2.362496   2.184368   1.759904   0.000000
    26  C    4.480489   4.526075   1.506566   2.809931   3.113730
    27  N    3.032472   3.238769   1.471564   2.824397   3.313199
    28  H    3.002541   2.346603   2.704525   3.909038   3.656638
    29  H    2.387379   2.843048   3.249020   3.737160   4.219756
    30  H    2.982124   3.700899   2.022517   2.638996   3.648766
    31  O    5.241312   5.397671   2.363997   3.786078   4.271876
    32  O    5.098678   5.104824   2.436006   3.024879   3.154536
    33  H    4.741395   4.642054   2.470244   2.628142   2.459845
    34  Cu   5.003849   5.045471   2.882490   4.653251   5.029981
    35  Cl   5.757109   5.063861   3.489195   5.601752   5.224883
    36  H    3.790052   3.103673   1.090021   3.041089   2.409604
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.421112   0.000000
    28  H    4.074938   2.082216   0.000000
    29  H    4.468499   2.105389   1.760838   0.000000
    30  H    2.610662   1.014637   2.892627   2.277194   0.000000
    31  O    1.210246   2.666532   4.476395   4.741595   2.752563
    32  O    1.314389   3.621422   5.123192   5.560458   3.723488
    33  H    1.909732   3.828841   5.072696   5.569638   3.978160
    34  Cu   3.015990   2.013927   3.200262   3.439888   2.438346
    35  Cl   3.920092   3.211807   3.097564   4.308408   4.098836
    36  H    2.079471   2.068585   2.526090   3.629411   2.900112
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188134   0.000000
    33  H    3.002234   0.959421   0.000000
    34  Cu   2.432585   4.309344   4.861310   0.000000
    35  Cl   3.713665   4.994317   5.355185   2.274916   0.000000
    36  H    2.828626   2.869240   2.844410   3.035424   2.860705
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.02D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.886453   -1.689886    0.836667
      2          6           0       -2.341853   -1.744863   -0.576595
      3          6           0       -3.762722   -0.441497    0.816571
      4          1           0       -2.074006   -1.586692    1.549842
      5          1           0       -3.449127   -2.581406    1.088916
      6          6           0       -3.002380    0.524240   -0.123882
      7          1           0       -3.932243   -0.024425    1.802979
      8          1           0       -4.730109   -0.658899    0.377642
      9          7           0       -2.062836   -0.313480   -0.904416
     10          1           0       -3.086053   -2.130672   -1.266695
     11          1           0       -1.435148   -2.326641   -0.677933
     12          1           0       -2.208261   -0.159976   -1.891210
     13          6           0       -2.216383    1.570802    0.626525
     14          1           0       -3.687709    1.046171   -0.785027
     15          8           0       -0.996427    1.597521    0.612750
     16          8           0       -2.853151    2.474426    1.315987
     17          1           0       -3.809771    2.403908    1.260997
     18          6           0        2.622590    1.704550   -0.594384
     19          6           0        3.974921    1.501139    0.119602
     20          6           0        3.820780    0.194745    0.932487
     21          1           0        4.199984    2.333346    0.776841
     22          1           0        4.778950    1.426015   -0.603559
     23          6           0        2.513679   -0.382966    0.389457
     24          1           0        3.731845    0.409008    1.993956
     25          1           0        4.658973   -0.478228    0.789585
     26          6           0        1.701101   -1.361821    1.196489
     27          7           0        1.679767    0.792332    0.091521
     28          1           0        2.671000    1.404140   -1.634390
     29          1           0        2.247353    2.718344   -0.541713
     30          1           0        1.438184    1.226219    0.976319
     31          8           0        0.492299   -1.353660    1.137958
     32          8           0        2.319787   -2.265137    1.923720
     33          1           0        3.275057   -2.177656    1.906526
     34         29           0       -0.121477    0.224940   -0.608116
     35         17           0        0.627717   -0.747500   -2.523400
     36          1           0        2.704468   -0.882116   -0.560593
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5135424      0.2431893      0.2354929
 Leave Link  202 at Wed Mar  9 08:53:44 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.4315892376 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2497
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     186
 GePol: Fraction of low-weight points (<1% of avg)   =       7.45%
 GePol: Cavity surface area                          =    331.722 Ang**2
 GePol: Cavity volume                                =    367.797 Ang**3
 Leave Link  301 at Wed Mar  9 08:53:44 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.91D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.69D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Wed Mar  9 08:53:45 2022, MaxMem=  1073741824 cpu:         3.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar  9 08:53:46 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999935    0.011318    0.000296    0.001559 Ang=   1.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84887692690    
 Leave Link  401 at Wed Mar  9 08:53:57 2022, MaxMem=  1073741824 cpu:        43.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18705027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2491.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.30D-15 for   2477    769.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   1246.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.80D-11 for   1875   1862.
 E= -2902.32364343316    
 DIIS: error= 3.09D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32364343316     IErMin= 1 ErrMin= 3.09D-03
 ErrMax= 3.09D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-03 BMatP= 8.52D-03
 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 GapD=    0.492 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.28D-04 MaxDP=4.54D-02              OVMax= 4.06D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.71D-04    CP:  9.95D-01
 E= -2902.32436461482     Delta-E=       -0.000721181666 Rises=F Damp=F
 DIIS: error= 8.59D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32436461482     IErMin= 2 ErrMin= 8.59D-05
 ErrMax= 8.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-05 BMatP= 8.52D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-01 0.102D+01
 Coeff:     -0.234D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.51D-05 MaxDP=3.36D-03 DE=-7.21D-04 OVMax= 9.66D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.31D-05    CP:  9.95D-01  1.04D+00
 E= -2902.32439177876     Delta-E=       -0.000027163943 Rises=F Damp=F
 DIIS: error= 2.68D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32439177876     IErMin= 3 ErrMin= 2.68D-05
 ErrMax= 2.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 5.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.712D-02 0.118D+00 0.889D+00
 Coeff:     -0.712D-02 0.118D+00 0.889D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.46D-05 MaxDP=4.71D-03 DE=-2.72D-05 OVMax= 5.16D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  9.96D-01  1.03D+00  1.11D+00
 E= -2902.32439343858     Delta-E=       -0.000001659820 Rises=F Damp=F
 DIIS: error= 3.77D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32439343858     IErMin= 3 ErrMin= 2.68D-05
 ErrMax= 3.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-06 BMatP= 8.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-03-0.115D+00 0.497D+00 0.618D+00
 Coeff:      0.109D-03-0.115D+00 0.497D+00 0.618D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.80D-06 MaxDP=9.59D-04 DE=-1.66D-06 OVMax= 2.39D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.88D-06    CP:  9.96D-01  1.03D+00  1.20D+00  8.11D-01
 E= -2902.32439481809     Delta-E=       -0.000001379502 Rises=F Damp=F
 DIIS: error= 7.48D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32439481809     IErMin= 5 ErrMin= 7.48D-06
 ErrMax= 7.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 6.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-03-0.498D-01 0.150D+00 0.233D+00 0.666D+00
 Coeff:      0.348D-03-0.498D-01 0.150D+00 0.233D+00 0.666D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=4.06D-04 DE=-1.38D-06 OVMax= 8.85D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  9.96D-01  1.03D+00  1.23D+00  8.47D-01  1.06D+00
 E= -2902.32439493852     Delta-E=       -0.000000120435 Rises=F Damp=F
 DIIS: error= 6.82D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32439493852     IErMin= 6 ErrMin= 6.82D-06
 ErrMax= 6.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 2.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.667D-04 0.158D-01-0.864D-01-0.966D-01 0.173D+00 0.995D+00
 Coeff:      0.667D-04 0.158D-01-0.864D-01-0.966D-01 0.173D+00 0.995D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.45D-06 MaxDP=4.89D-04 DE=-1.20D-07 OVMax= 1.39D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  9.96D-01  1.02D+00  1.24D+00  9.11D-01  1.41D+00
                    CP:  1.70D+00
 E= -2902.32439504903     Delta-E=       -0.000000110512 Rises=F Damp=F
 DIIS: error= 5.95D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32439504903     IErMin= 7 ErrMin= 5.95D-06
 ErrMax= 5.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 7.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-04 0.182D-01-0.629D-01-0.885D-01-0.143D+00 0.244D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.843D-04 0.182D-01-0.629D-01-0.885D-01-0.143D+00 0.244D+00
 Coeff:      0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=2.08D-04 DE=-1.11D-07 OVMax= 1.42D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  9.96D-01  1.02D+00  1.23D+00  9.38D-01  1.71D+00
                    CP:  2.33D+00  1.74D+00
 E= -2902.32439513564     Delta-E=       -0.000000086607 Rises=F Damp=F
 DIIS: error= 5.06D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32439513564     IErMin= 8 ErrMin= 5.06D-06
 ErrMax= 5.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 4.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-04-0.118D-01 0.640D-01 0.738D-01-0.118D+00-0.754D+00
 Coeff-Com: -0.423D-01 0.179D+01
 Coeff:     -0.486D-04-0.118D-01 0.640D-01 0.738D-01-0.118D+00-0.754D+00
 Coeff:     -0.423D-01 0.179D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.26D-06 MaxDP=4.31D-04 DE=-8.66D-08 OVMax= 2.62D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  9.96D-01  1.02D+00  1.23D+00  9.90D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  2.37D+00
 E= -2902.32439525294     Delta-E=       -0.000000117300 Rises=F Damp=F
 DIIS: error= 3.18D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32439525294     IErMin= 9 ErrMin= 3.18D-06
 ErrMax= 3.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 2.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.660D-04-0.231D-01 0.872D-01 0.117D+00 0.899D-01-0.556D+00
 Coeff-Com: -0.101D+01 0.750D+00 0.155D+01
 Coeff:      0.660D-04-0.231D-01 0.872D-01 0.117D+00 0.899D-01-0.556D+00
 Coeff:     -0.101D+01 0.750D+00 0.155D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.11D-06 MaxDP=3.61D-04 DE=-1.17D-07 OVMax= 3.47D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.81D-06    CP:  9.96D-01  1.02D+00  1.22D+00  1.03D+00  2.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2902.32439533503     Delta-E=       -0.000000082087 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32439533503     IErMin=10 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 1.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.541D-04-0.972D-02 0.298D-01 0.445D-01 0.908D-01-0.882D-01
 Coeff-Com: -0.580D+00-0.102D+00 0.869D+00 0.747D+00
 Coeff:      0.541D-04-0.972D-02 0.298D-01 0.445D-01 0.908D-01-0.882D-01
 Coeff:     -0.580D+00-0.102D+00 0.869D+00 0.747D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=1.98D-04 DE=-8.21D-08 OVMax= 1.28D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  9.96D-01  1.02D+00  1.22D+00  1.05D+00  2.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
 E= -2902.32439534496     Delta-E=       -0.000000009933 Rises=F Damp=F
 DIIS: error= 4.88D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32439534496     IErMin=11 ErrMin= 4.88D-07
 ErrMax= 4.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 4.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-05 0.207D-02-0.106D-01-0.124D-01 0.116D-01 0.116D+00
 Coeff-Com:  0.433D-01-0.259D+00-0.770D-01 0.364D+00 0.822D+00
 Coeff:      0.564D-05 0.207D-02-0.106D-01-0.124D-01 0.116D-01 0.116D+00
 Coeff:      0.433D-01-0.259D+00-0.770D-01 0.364D+00 0.822D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.28D-07 MaxDP=3.21D-05 DE=-9.93D-09 OVMax= 4.57D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.90D-07    CP:  9.96D-01  1.02D+00  1.22D+00  1.05D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.12D+00
 E= -2902.32439534604     Delta-E=       -0.000000001084 Rises=F Damp=F
 DIIS: error= 2.16D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32439534604     IErMin=12 ErrMin= 2.16D-07
 ErrMax= 2.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-05 0.218D-02-0.861D-02-0.111D-01-0.602D-02 0.626D-01
 Coeff-Com:  0.916D-01-0.103D+00-0.146D+00 0.716D-01 0.389D+00 0.657D+00
 Coeff:     -0.399D-05 0.218D-02-0.861D-02-0.111D-01-0.602D-02 0.626D-01
 Coeff:      0.916D-01-0.103D+00-0.146D+00 0.716D-01 0.389D+00 0.657D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=1.61D-05 DE=-1.08D-09 OVMax= 1.09D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.81D-08    CP:  9.96D-01  1.02D+00  1.22D+00  1.06D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.18D+00  9.29D-01
 E= -2902.32439534612     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 2.00D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32439534612     IErMin=13 ErrMin= 2.00D-07
 ErrMax= 2.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 2.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-05 0.487D-03-0.139D-02-0.210D-02-0.538D-02 0.188D-02
 Coeff-Com:  0.313D-01 0.968D-02-0.467D-01-0.410D-01-0.333D-02 0.265D+00
 Coeff-Com:  0.792D+00
 Coeff:     -0.284D-05 0.487D-03-0.139D-02-0.210D-02-0.538D-02 0.188D-02
 Coeff:      0.313D-01 0.968D-02-0.467D-01-0.410D-01-0.333D-02 0.265D+00
 Coeff:      0.792D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.43D-08 MaxDP=8.32D-06 DE=-8.00D-11 OVMax= 6.53D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.33D-08    CP:  9.96D-01  1.02D+00  1.22D+00  1.05D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.16D+00  1.00D+00  1.28D+00
 E= -2902.32439534647     Delta-E=       -0.000000000341 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32439534647     IErMin=14 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 8.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-05-0.132D-02 0.530D-02 0.682D-02 0.280D-02-0.408D-01
 Coeff-Com: -0.535D-01 0.707D-01 0.848D-01-0.555D-01-0.266D+00-0.344D+00
 Coeff-Com:  0.158D+00 0.143D+01
 Coeff:      0.200D-05-0.132D-02 0.530D-02 0.682D-02 0.280D-02-0.408D-01
 Coeff:     -0.535D-01 0.707D-01 0.848D-01-0.555D-01-0.266D+00-0.344D+00
 Coeff:      0.158D+00 0.143D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.01D-05 DE=-3.41D-10 OVMax= 1.16D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.71D-08    CP:  9.96D-01  1.02D+00  1.22D+00  1.05D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.13D+00  1.02D+00  1.85D+00  2.44D+00
 E= -2902.32439534652     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32439534652     IErMin=15 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 5.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-05-0.689D-03 0.217D-02 0.315D-02 0.631D-02-0.698D-02
 Coeff-Com: -0.412D-01-0.806D-03 0.633D-01 0.313D-01-0.456D-01-0.322D+00
 Coeff-Com: -0.764D+00 0.282D+00 0.179D+01
 Coeff:      0.310D-05-0.689D-03 0.217D-02 0.315D-02 0.631D-02-0.698D-02
 Coeff:     -0.412D-01-0.806D-03 0.633D-01 0.313D-01-0.456D-01-0.322D+00
 Coeff:     -0.764D+00 0.282D+00 0.179D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.62D-07 MaxDP=1.33D-05 DE=-5.28D-11 OVMax= 1.85D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.27D-08    CP:  9.96D-01  1.02D+00  1.22D+00  1.05D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.09D+00  1.03D+00  2.64D+00  3.00D+00  2.37D+00
 E= -2902.32439534673     Delta-E=       -0.000000000207 Rises=F Damp=F
 DIIS: error= 7.14D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32439534673     IErMin=16 ErrMin= 7.14D-08
 ErrMax= 7.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 3.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-06 0.647D-03-0.284D-02-0.349D-02 0.616D-03 0.253D-01
 Coeff-Com:  0.201D-01-0.493D-01-0.307D-01 0.460D-01 0.173D+00 0.952D-01
 Coeff-Com: -0.363D+00-0.874D+00 0.679D+00 0.128D+01
 Coeff:     -0.218D-06 0.647D-03-0.284D-02-0.349D-02 0.616D-03 0.253D-01
 Coeff:      0.201D-01-0.493D-01-0.307D-01 0.460D-01 0.173D+00 0.952D-01
 Coeff:     -0.363D+00-0.874D+00 0.679D+00 0.128D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.05D-05 DE=-2.07D-10 OVMax= 1.45D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.17D-08    CP:  9.96D-01  1.02D+00  1.22D+00  1.05D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.05D+00  1.01D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00
 E= -2902.32439534673     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.18D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.32439534673     IErMin=17 ErrMin= 2.18D-08
 ErrMax= 2.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 1.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.715D-06 0.406D-03-0.160D-02-0.207D-02-0.106D-02 0.116D-01
 Coeff-Com:  0.165D-01-0.199D-01-0.247D-01 0.110D-01 0.827D-01 0.970D-01
 Coeff-Com:  0.139D-01-0.418D+00-0.800D-01 0.515D+00 0.799D+00
 Coeff:     -0.715D-06 0.406D-03-0.160D-02-0.207D-02-0.106D-02 0.116D-01
 Coeff:      0.165D-01-0.199D-01-0.247D-01 0.110D-01 0.827D-01 0.970D-01
 Coeff:      0.139D-01-0.418D+00-0.800D-01 0.515D+00 0.799D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=2.42D-06 DE=-9.09D-13 OVMax= 3.34D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.91D-09    CP:  9.96D-01  1.02D+00  1.22D+00  1.05D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.05D+00  9.97D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.35D+00
 E= -2902.32439534672     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 1.22D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2902.32439534673     IErMin=18 ErrMin= 1.22D-08
 ErrMax= 1.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 2.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-07-0.846D-04 0.394D-03 0.470D-03-0.291D-03-0.389D-02
 Coeff-Com: -0.183D-02 0.770D-02 0.337D-02-0.965D-02-0.223D-01-0.131D-01
 Coeff-Com:  0.831D-01 0.120D+00-0.140D+00-0.207D+00 0.109D+00 0.107D+01
 Coeff:     -0.404D-07-0.846D-04 0.394D-03 0.470D-03-0.291D-03-0.389D-02
 Coeff:     -0.183D-02 0.770D-02 0.337D-02-0.965D-02-0.223D-01-0.131D-01
 Coeff:      0.831D-01 0.120D+00-0.140D+00-0.207D+00 0.109D+00 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.30D-06 DE= 1.00D-11 OVMax= 7.95D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.16D-09    CP:  9.96D-01  1.02D+00  1.22D+00  1.05D+00  2.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.04D+00  9.87D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  1.47D+00  1.35D+00
 E= -2902.32439534665     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.00D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2902.32439534673     IErMin=19 ErrMin= 1.00D-08
 ErrMax= 1.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 4.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-06-0.103D-03 0.419D-03 0.535D-03 0.159D-03-0.323D-02
 Coeff-Com: -0.374D-02 0.570D-02 0.587D-02-0.488D-02-0.204D-01-0.248D-01
 Coeff-Com:  0.169D-01 0.108D+00-0.752D-02-0.152D+00-0.145D+00 0.195D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.148D-06-0.103D-03 0.419D-03 0.535D-03 0.159D-03-0.323D-02
 Coeff:     -0.374D-02 0.570D-02 0.587D-02-0.488D-02-0.204D-01-0.248D-01
 Coeff:      0.169D-01 0.108D+00-0.752D-02-0.152D+00-0.145D+00 0.195D+00
 Coeff:      0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.60D-09 MaxDP=4.08D-07 DE= 6.46D-11 OVMax= 3.62D-07

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2902.32439535     A.U. after   19 cycles
            NFock= 19  Conv=0.56D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892821640629D+03 PE=-1.122576334753D+04 EE= 3.249185722319D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Mar  9 09:12:46 2022, MaxMem=  1073741824 cpu:      4512.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.79763873D+02


 **** Warning!!: The largest beta MO coefficient is  0.80701896D+02

 Leave Link  801 at Wed Mar  9 09:12:46 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Wed Mar  9 09:12:47 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar  9 09:12:48 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     237
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar  9 09:47:24 2022, MaxMem=  1073741824 cpu:      8305.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.66D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.06D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.17D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.94D-03 4.85D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.75D-05 6.96D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.71D-07 4.20D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.38D-09 3.07D-06.
     40 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.62D-11 3.21D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.90D-13 2.31D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 8.89D-15 3.93D-09.
      3 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 5.31D-15 4.03D-09.
      2 vectors produced by pass 11 Test12= 6.72D-14 1.00D-09 XBig12= 6.03D-14 1.62D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   807 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar  9 12:38:31 2022, MaxMem=  1073741824 cpu:     36562.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     237
 Leave Link  701 at Wed Mar  9 12:39:45 2022, MaxMem=  1073741824 cpu:       253.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar  9 12:39:45 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar  9 13:08:06 2022, MaxMem=  1073741824 cpu:      5944.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62219440D+00 1.66527565D+00 1.91373590D+00
 Polarizability= 2.28960876D+02-4.70867653D-01 1.94795262D+02
                -4.05793492D+00 3.08239133D+00 1.89710326D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000036251    0.000038421   -0.000000262
      2        6          -0.000003601    0.000004203   -0.000001148
      3        6          -0.000043260   -0.000003562    0.000005430
      4        1           0.000026560   -0.000004075   -0.000009608
      5        1           0.000000610    0.000003046    0.000007868
      6        6           0.000014131   -0.000015065    0.000016956
      7        1           0.000004114   -0.000002437   -0.000017480
      8        1          -0.000002155   -0.000003482    0.000005609
      9        7          -0.000019432   -0.000001544    0.000080175
     10        1           0.000001939   -0.000010586   -0.000002460
     11        1           0.000015034   -0.000006936    0.000002200
     12        1           0.000009976   -0.000019711    0.000021314
     13        6          -0.000028969    0.000054400   -0.000003860
     14        1          -0.000011707   -0.000014064   -0.000007082
     15        8           0.000046509    0.000043731   -0.000013341
     16        8          -0.000008779    0.000019403   -0.000007761
     17        1           0.000017853    0.000008001    0.000006988
     18        6          -0.000009428   -0.000022819    0.000008131
     19        6           0.000001284    0.000034408    0.000004835
     20        6          -0.000014857    0.000046906   -0.000025106
     21        1          -0.000000925    0.000002131   -0.000005729
     22        1          -0.000001837   -0.000007450   -0.000008452
     23        6          -0.000032544    0.000072279   -0.000025678
     24        1           0.000001124    0.000000584   -0.000004220
     25        1           0.000034957    0.000012064   -0.000020264
     26        6          -0.000011714    0.000059720    0.000011800
     27        7           0.000010269   -0.000000045   -0.000003154
     28        1          -0.000008754    0.000003835    0.000001577
     29        1           0.000004332   -0.000018105   -0.000011589
     30        1           0.000004728   -0.000019921    0.000024000
     31        8          -0.000044441    0.000004391   -0.000018330
     32        8           0.000010631   -0.000029567    0.000013293
     33        1          -0.000006599   -0.000131443    0.000009096
     34       29          -0.000007263   -0.000066528    0.000013302
     35       17           0.000007986    0.000015855   -0.000033398
     36        1           0.000007977   -0.000046038   -0.000013651
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000131443 RMS     0.000025996
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar  9 13:08:06 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000185081 RMS     0.000038291
 Search for a local minimum.
 Step number   6 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .38291D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.09D-05 DEPred=-1.41D-05 R= 7.74D-01
 TightC=F SS=  1.41D+00  RLast= 5.75D-02 DXNew= 1.8716D+00 1.7246D-01
 Trust test= 7.74D-01 RLast= 5.75D-02 DXMaxT set to 1.11D+00
 ITU=  1  0  1  1  1  0
     Eigenvalues ---    0.00059   0.00101   0.00229   0.00344   0.00400
     Eigenvalues ---    0.00447   0.00597   0.00940   0.01272   0.01303
     Eigenvalues ---    0.01420   0.01612   0.01795   0.01878   0.01969
     Eigenvalues ---    0.02529   0.02905   0.03346   0.03532   0.03630
     Eigenvalues ---    0.03726   0.04163   0.04205   0.04247   0.04313
     Eigenvalues ---    0.04394   0.04493   0.04499   0.04602   0.04617
     Eigenvalues ---    0.04789   0.04875   0.04989   0.05242   0.05411
     Eigenvalues ---    0.05476   0.05640   0.05803   0.06207   0.06444
     Eigenvalues ---    0.06501   0.06524   0.06550   0.06740   0.07023
     Eigenvalues ---    0.07157   0.07274   0.07532   0.08294   0.08791
     Eigenvalues ---    0.09095   0.09645   0.09684   0.10303   0.10450
     Eigenvalues ---    0.10820   0.12140   0.15513   0.16725   0.17313
     Eigenvalues ---    0.17658   0.19162   0.21275   0.22287   0.23406
     Eigenvalues ---    0.23791   0.24210   0.24895   0.25083   0.25530
     Eigenvalues ---    0.25813   0.25922   0.28620   0.29941   0.30167
     Eigenvalues ---    0.31122   0.32057   0.32309   0.34291   0.35417
     Eigenvalues ---    0.35705   0.35833   0.35879   0.36016   0.36031
     Eigenvalues ---    0.36236   0.36510   0.36527   0.36705   0.36723
     Eigenvalues ---    0.36827   0.37251   0.37268   0.40985   0.45589
     Eigenvalues ---    0.47520   0.50959   0.52852   0.55428   0.56058
     Eigenvalues ---    0.81571   0.91042
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-2.00826260D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.35D-04 SmlDif=  1.00D-05
 RMS Error=  0.3440774662D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.41910    0.35410    0.14921    0.06045    0.01714
 Iteration  1 RMS(Cart)=  0.00403889 RMS(Int)=  0.00001980
 Iteration  2 RMS(Cart)=  0.00000679 RMS(Int)=  0.00001939
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001939
 ITry= 1 IFail=0 DXMaxC= 2.17D-02 DCOld= 1.00D+10 DXMaxT= 1.11D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86399   0.00000   0.00008  -0.00007  -0.00003   2.86397
    R2        2.88251   0.00003  -0.00012   0.00013  -0.00002   2.88250
    R3        2.05219   0.00001   0.00012  -0.00010   0.00002   2.05221
    R4        2.04845   0.00000   0.00000   0.00001   0.00001   2.04845
    R5        2.82460  -0.00003  -0.00005   0.00009   0.00004   2.82465
    R6        2.05183   0.00001  -0.00003   0.00004   0.00000   2.05183
    R7        2.04479   0.00002  -0.00002   0.00003   0.00001   2.04480
    R8        2.92463  -0.00001   0.00006  -0.00017  -0.00009   2.92455
    R9        2.04901  -0.00002   0.00006  -0.00010  -0.00003   2.04898
   R10        2.04908   0.00000  -0.00001   0.00002   0.00001   2.04909
   R11        2.79893  -0.00002  -0.00022   0.00019   0.00004   2.79897
   R12        2.85104   0.00006  -0.00040   0.00061   0.00020   2.85125
   R13        2.05207   0.00001  -0.00001   0.00003   0.00002   2.05209
   R14        1.90710  -0.00002  -0.00004   0.00003  -0.00002   1.90708
   R15        3.84807  -0.00005   0.00074  -0.00126  -0.00049   3.84758
   R16        2.30608   0.00004   0.00004   0.00001   0.00002   2.30610
   R17        2.46199   0.00001   0.00000   0.00002   0.00002   2.46201
   R18        3.84504   0.00004  -0.00037   0.00096   0.00056   3.84560
   R19        1.81563  -0.00002   0.00007  -0.00009  -0.00002   1.81561
   R20        2.91530  -0.00001   0.00013  -0.00031  -0.00017   2.91512
   R21        2.79751  -0.00002   0.00007  -0.00024  -0.00017   2.79735
   R22        2.04772  -0.00001  -0.00002   0.00003   0.00001   2.04773
   R23        2.04523  -0.00001   0.00001  -0.00001  -0.00001   2.04523
   R24        2.92218   0.00001  -0.00015   0.00027   0.00012   2.92231
   R25        2.04858   0.00000  -0.00002   0.00003   0.00001   2.04859
   R26        2.04847   0.00000   0.00002  -0.00002   0.00000   2.04847
   R27        2.88896   0.00006  -0.00002   0.00023   0.00021   2.88917
   R28        2.05323   0.00000  -0.00005   0.00001  -0.00004   2.05319
   R29        2.04918   0.00002  -0.00001   0.00001   0.00000   2.04918
   R30        2.84700   0.00009   0.00008  -0.00004   0.00004   2.84704
   R31        2.78085  -0.00007   0.00001  -0.00005  -0.00004   2.78081
   R32        2.05984   0.00004   0.00003   0.00001   0.00003   2.05987
   R33        2.28703   0.00005  -0.00004   0.00008   0.00004   2.28708
   R34        2.48384   0.00010   0.00006  -0.00003   0.00002   2.48386
   R35        1.91739   0.00000  -0.00004   0.00005   0.00001   1.91739
   R36        3.80577  -0.00006  -0.00002  -0.00030  -0.00032   3.80545
   R37        1.81304  -0.00002  -0.00002   0.00002   0.00000   1.81304
   R38        4.29897   0.00001   0.00003  -0.00009  -0.00006   4.29891
    A1        1.79654   0.00002  -0.00046   0.00034  -0.00010   1.79644
    A2        1.92517  -0.00001   0.00044  -0.00056  -0.00011   1.92506
    A3        1.95378  -0.00001   0.00006   0.00001   0.00005   1.95382
    A4        1.93977   0.00001  -0.00014   0.00024   0.00010   1.93987
    A5        1.95841  -0.00001   0.00009  -0.00003   0.00005   1.95845
    A6        1.88985   0.00001   0.00001   0.00000   0.00001   1.88986
    A7        1.80992  -0.00004  -0.00028   0.00014  -0.00007   1.80985
    A8        1.93829   0.00001  -0.00051   0.00061   0.00008   1.93836
    A9        1.99100   0.00001   0.00063  -0.00072  -0.00011   1.99089
   A10        1.90585   0.00002   0.00003  -0.00001   0.00001   1.90586
   A11        1.91550   0.00000   0.00011  -0.00003   0.00005   1.91555
   A12        1.90050  -0.00001   0.00000   0.00003   0.00004   1.90054
   A13        1.80953  -0.00003  -0.00032   0.00007  -0.00016   1.80937
   A14        1.97429   0.00001   0.00003   0.00013   0.00013   1.97442
   A15        1.93238   0.00001   0.00018  -0.00020  -0.00005   1.93234
   A16        1.97099  -0.00001  -0.00004   0.00012   0.00004   1.97103
   A17        1.89382   0.00003   0.00013  -0.00013  -0.00001   1.89381
   A18        1.88167   0.00000   0.00003  -0.00001   0.00003   1.88170
   A19        1.85349   0.00000  -0.00009  -0.00011  -0.00013   1.85336
   A20        1.96770  -0.00002  -0.00061   0.00071   0.00003   1.96773
   A21        1.93889   0.00001   0.00035  -0.00023   0.00011   1.93899
   A22        1.90073   0.00001   0.00000   0.00001   0.00004   1.90077
   A23        1.92980  -0.00002   0.00051  -0.00060  -0.00011   1.92968
   A24        1.87361   0.00001  -0.00015   0.00020   0.00006   1.87367
   A25        1.88351   0.00003  -0.00033   0.00040   0.00012   1.88363
   A26        1.91051   0.00000   0.00007  -0.00011  -0.00005   1.91046
   A27        1.98150  -0.00004  -0.00018  -0.00002  -0.00027   1.98123
   A28        1.91543  -0.00002   0.00011  -0.00002   0.00007   1.91549
   A29        1.95901   0.00001  -0.00025   0.00031   0.00011   1.95912
   A30        1.81259   0.00000   0.00063  -0.00061   0.00002   1.81260
   A31        2.12986  -0.00004   0.00011  -0.00017  -0.00002   2.12984
   A32        2.08256   0.00004  -0.00023   0.00032   0.00007   2.08263
   A33        2.07076   0.00000   0.00012  -0.00015  -0.00005   2.07071
   A34        2.00632  -0.00001  -0.00005  -0.00020  -0.00022   2.00610
   A35        1.98826   0.00001  -0.00015   0.00024   0.00009   1.98835
   A36        1.83651   0.00000   0.00013  -0.00037  -0.00022   1.83629
   A37        1.94817   0.00000   0.00000   0.00008   0.00008   1.94824
   A38        1.98767   0.00001  -0.00003   0.00009   0.00005   1.98772
   A39        1.87791   0.00000   0.00015  -0.00023  -0.00008   1.87783
   A40        1.91118   0.00000  -0.00016   0.00036   0.00019   1.91137
   A41        1.89851   0.00000  -0.00008   0.00005  -0.00003   1.89848
   A42        1.84139  -0.00002   0.00003  -0.00009  -0.00004   1.84135
   A43        1.94053   0.00000   0.00022  -0.00037  -0.00015   1.94037
   A44        1.92898   0.00000  -0.00019   0.00031   0.00012   1.92910
   A45        1.92894   0.00001   0.00012  -0.00021  -0.00010   1.92885
   A46        1.94559   0.00000  -0.00020   0.00035   0.00015   1.94574
   A47        1.87934   0.00000   0.00002  -0.00001   0.00002   1.87936
   A48        1.79031   0.00001  -0.00010   0.00022   0.00013   1.79044
   A49        1.93383  -0.00001   0.00011  -0.00007   0.00004   1.93387
   A50        1.95841  -0.00001   0.00004  -0.00009  -0.00006   1.95835
   A51        1.93002  -0.00001  -0.00024   0.00025   0.00001   1.93003
   A52        1.96011   0.00002   0.00032  -0.00040  -0.00009   1.96003
   A53        1.89062   0.00000  -0.00012   0.00009  -0.00003   1.89059
   A54        2.11344   0.00010  -0.00001   0.00002   0.00000   2.11345
   A55        1.82825  -0.00003  -0.00027   0.00027   0.00000   1.82825
   A56        1.91027   0.00002   0.00016  -0.00015   0.00001   1.91028
   A57        1.89835  -0.00004  -0.00018   0.00005  -0.00014   1.89821
   A58        1.83772  -0.00005   0.00012  -0.00007   0.00005   1.83777
   A59        1.86341  -0.00001   0.00021  -0.00013   0.00008   1.86349
   A60        2.10415  -0.00011  -0.00001  -0.00003  -0.00004   2.10412
   A61        2.08177   0.00019   0.00010   0.00009   0.00019   2.08196
   A62        2.09617  -0.00008  -0.00010  -0.00007  -0.00017   2.09600
   A63        1.79778   0.00004   0.00031  -0.00045  -0.00013   1.79766
   A64        1.86729  -0.00001  -0.00016   0.00021   0.00005   1.86734
   A65        2.19231   0.00006  -0.00028   0.00072   0.00044   2.19275
   A66        1.87539   0.00003  -0.00010   0.00000  -0.00010   1.87529
   A67        1.93068  -0.00012   0.00047  -0.00038   0.00008   1.93076
   A68        1.78285   0.00000  -0.00028  -0.00013  -0.00041   1.78244
   A69        1.97805   0.00015   0.00016   0.00008   0.00024   1.97828
   A70        1.42600   0.00001  -0.00010   0.00015   0.00007   1.42607
   A71        1.64932   0.00001   0.00016   0.00031   0.00039   1.64971
   A72        1.55690   0.00003   0.00018   0.00005   0.00023   1.55712
   A73        2.77945  -0.00004  -0.00156  -0.00126  -0.00283   2.77663
   A74        1.68944   0.00002  -0.00017   0.00052   0.00037   1.68981
   A75        2.98290   0.00004   0.00008   0.00020   0.00030   2.98320
   A76        3.00142  -0.00017   0.00032  -0.00268  -0.00238   2.99905
    D1        0.68647   0.00002   0.00142  -0.00127   0.00018   0.68664
    D2       -1.35841   0.00001   0.00178  -0.00162   0.00017  -1.35825
    D3        2.76922   0.00000   0.00170  -0.00159   0.00013   2.76935
    D4       -1.38445   0.00000   0.00163  -0.00147   0.00016  -1.38429
    D5        2.85385   0.00000   0.00199  -0.00182   0.00015   2.85401
    D6        0.69830  -0.00001   0.00191  -0.00180   0.00012   0.69842
    D7        2.79318   0.00001   0.00128  -0.00109   0.00019   2.79337
    D8        0.74830   0.00000   0.00163  -0.00145   0.00018   0.74849
    D9       -1.40725   0.00000   0.00156  -0.00142   0.00015  -1.40710
   D10       -0.61498  -0.00003  -0.00115   0.00019  -0.00098  -0.61596
   D11       -2.75607   0.00000  -0.00089  -0.00009  -0.00100  -2.75708
   D12        1.41290  -0.00001  -0.00108  -0.00001  -0.00110   1.41180
   D13        1.44571  -0.00003  -0.00095  -0.00016  -0.00112   1.44459
   D14       -0.69539   0.00000  -0.00070  -0.00044  -0.00114  -0.69653
   D15       -2.80959  -0.00001  -0.00089  -0.00036  -0.00124  -2.81083
   D16       -2.71852  -0.00002  -0.00098  -0.00001  -0.00100  -2.71952
   D17        1.42357   0.00001  -0.00073  -0.00028  -0.00102   1.42255
   D18       -0.69064   0.00000  -0.00091  -0.00021  -0.00112  -0.69175
   D19       -0.49665   0.00000  -0.00109   0.00180   0.00069  -0.49596
   D20       -2.58052  -0.00001  -0.00107   0.00165   0.00057  -2.57995
   D21        1.68639   0.00001  -0.00179   0.00249   0.00074   1.68713
   D22        1.57077   0.00000  -0.00182   0.00258   0.00075   1.57152
   D23       -0.51310   0.00000  -0.00179   0.00242   0.00062  -0.51248
   D24       -2.52937   0.00001  -0.00251   0.00327   0.00080  -2.52858
   D25       -2.63038   0.00000  -0.00173   0.00259   0.00084  -2.62954
   D26        1.56894   0.00000  -0.00171   0.00244   0.00071   1.56966
   D27       -0.44733   0.00002  -0.00243   0.00328   0.00088  -0.44645
   D28        0.31788   0.00002   0.00056   0.00080   0.00137   0.31926
   D29       -1.76220   0.00001   0.00095   0.00047   0.00139  -1.76081
   D30        2.41708   0.00000   0.00132  -0.00012   0.00122   2.41830
   D31        2.46116   0.00001   0.00036   0.00108   0.00145   2.46261
   D32        0.38107   0.00000   0.00075   0.00074   0.00147   0.38254
   D33       -1.72283  -0.00001   0.00112   0.00016   0.00130  -1.72154
   D34       -1.73701   0.00001   0.00046   0.00105   0.00151  -1.73550
   D35        2.46609   0.00001   0.00085   0.00071   0.00153   2.46761
   D36        0.36218  -0.00001   0.00122   0.00013   0.00136   0.36354
   D37        0.10855  -0.00001   0.00033  -0.00162  -0.00128   0.10727
   D38        2.18929   0.00001   0.00028  -0.00152  -0.00123   2.18807
   D39       -2.08783   0.00001   0.00098  -0.00210  -0.00110  -2.08893
   D40        2.23202  -0.00002  -0.00044  -0.00083  -0.00130   2.23072
   D41       -1.97042  -0.00001  -0.00049  -0.00074  -0.00124  -1.97167
   D42        0.03564   0.00000   0.00021  -0.00132  -0.00112   0.03452
   D43       -1.99653  -0.00001  -0.00032  -0.00094  -0.00127  -1.99780
   D44        0.08421   0.00001  -0.00037  -0.00084  -0.00121   0.08300
   D45        2.09027   0.00001   0.00033  -0.00142  -0.00109   2.08919
   D46        1.97380  -0.00004  -0.00188   0.00195   0.00012   1.97392
   D47       -1.16394  -0.00001  -0.00155   0.00153   0.00003  -1.16391
   D48       -0.07864  -0.00003  -0.00141   0.00165   0.00023  -0.07841
   D49        3.06681  -0.00001  -0.00107   0.00123   0.00014   3.06695
   D50       -2.16849  -0.00002  -0.00194   0.00225   0.00031  -2.16818
   D51        0.97696   0.00000  -0.00161   0.00183   0.00022   0.97718
   D52       -2.14363   0.00000   0.00125  -0.00005   0.00115  -2.14248
   D53        1.35631   0.00004   0.00285   0.00133   0.00414   1.36045
   D54       -0.00167   0.00002   0.00048   0.00071   0.00120  -0.00047
   D55       -2.78491   0.00007   0.00208   0.00209   0.00418  -2.78073
   D56        2.06614   0.00001   0.00087   0.00048   0.00134   2.06748
   D57       -0.71710   0.00005   0.00247   0.00186   0.00433  -0.71278
   D58        0.08050   0.00005   0.00187  -0.00112   0.00078   0.08129
   D59       -3.06492   0.00003   0.00154  -0.00070   0.00087  -3.06405
   D60       -0.03016  -0.00001  -0.00096   0.00103   0.00007  -0.03009
   D61        3.11516   0.00001  -0.00064   0.00063  -0.00001   3.11514
   D62       -0.04241  -0.00004  -0.00127   0.00018  -0.00112  -0.04353
   D63       -3.04383   0.00013  -0.00159   0.00286   0.00126  -3.04257
   D64        1.36655   0.00003  -0.00042   0.00221   0.00182   1.36837
   D65        0.26298   0.00001  -0.00249   0.00480   0.00230   0.26529
   D66       -1.82870   0.00000  -0.00277   0.00530   0.00253  -1.82617
   D67        2.36836   0.00000  -0.00281   0.00534   0.00253   2.37089
   D68       -1.76887   0.00001  -0.00276   0.00524   0.00248  -1.76638
   D69        2.42264   0.00000  -0.00303   0.00574   0.00271   2.42535
   D70        0.33652   0.00000  -0.00308   0.00578   0.00271   0.33922
   D71        2.35612   0.00001  -0.00263   0.00505   0.00242   2.35855
   D72        0.26444   0.00000  -0.00290   0.00555   0.00264   0.26709
   D73       -1.82168   0.00000  -0.00295   0.00559   0.00265  -1.81903
   D74       -0.63863  -0.00003   0.00156  -0.00314  -0.00158  -0.64021
   D75        1.33541   0.00001   0.00152  -0.00325  -0.00173   1.33368
   D76       -2.86547   0.00005   0.00076  -0.00269  -0.00194  -2.86741
   D77        1.44074  -0.00004   0.00171  -0.00335  -0.00164   1.43910
   D78       -2.86840   0.00001   0.00167  -0.00346  -0.00179  -2.87019
   D79       -0.78610   0.00005   0.00091  -0.00290  -0.00200  -0.78810
   D80       -2.78172  -0.00004   0.00161  -0.00322  -0.00161  -2.78334
   D81       -0.80768   0.00000   0.00157  -0.00334  -0.00176  -0.80944
   D82        1.27462   0.00004   0.00081  -0.00278  -0.00197   1.27265
   D83        0.19719  -0.00002   0.00237  -0.00450  -0.00213   0.19505
   D84       -1.86297  -0.00001   0.00265  -0.00489  -0.00224  -1.86521
   D85        2.30449   0.00001   0.00271  -0.00489  -0.00219   2.30231
   D86        2.29649  -0.00001   0.00271  -0.00510  -0.00239   2.29409
   D87        0.23633   0.00000   0.00299  -0.00549  -0.00250   0.23384
   D88       -1.87939   0.00001   0.00305  -0.00550  -0.00245  -1.88184
   D89       -1.89729  -0.00001   0.00268  -0.00502  -0.00234  -1.89963
   D90        2.32573   0.00000   0.00297  -0.00540  -0.00244   2.32330
   D91        0.21001   0.00002   0.00302  -0.00541  -0.00239   0.20762
   D92       -2.74776   0.00003  -0.00093   0.00240   0.00147  -2.74629
   D93       -0.59785   0.00001  -0.00142   0.00271   0.00129  -0.59656
   D94        1.39466   0.00000  -0.00124   0.00262   0.00138   1.39604
   D95       -0.68491   0.00002  -0.00097   0.00256   0.00159  -0.68332
   D96        1.46500   0.00000  -0.00146   0.00287   0.00141   1.46641
   D97       -2.82568  -0.00001  -0.00128   0.00278   0.00150  -2.82417
   D98        1.42930   0.00003  -0.00108   0.00258   0.00150   1.43080
   D99       -2.70398   0.00001  -0.00157   0.00289   0.00132  -2.70266
   D100      -0.71147   0.00000  -0.00139   0.00280   0.00142  -0.71005
   D101       2.53550  -0.00006  -0.00234  -0.00082  -0.00316   2.53234
   D102      -0.65624  -0.00012  -0.00251  -0.00098  -0.00349  -0.65974
   D103       0.41910  -0.00005  -0.00179  -0.00125  -0.00304   0.41606
   D104      -2.77264  -0.00011  -0.00197  -0.00141  -0.00338  -2.77602
   D105      -1.57279   0.00000  -0.00201  -0.00108  -0.00310  -1.57588
   D106       1.51865  -0.00006  -0.00219  -0.00124  -0.00343   1.51522
   D107       0.77960   0.00000  -0.00007   0.00023   0.00016   0.77976
   D108      -1.18851  -0.00002   0.00000   0.00019   0.00020  -1.18832
   D109      -3.12117   0.00003   0.00016   0.00053   0.00069  -3.12048
   D110       3.06253   0.00008  -0.00038   0.00046   0.00008   3.06261
   D111       1.09442   0.00006  -0.00030   0.00042   0.00012   1.09454
   D112      -0.83824   0.00010  -0.00015   0.00076   0.00061  -0.83763
   D113      -1.24562   0.00000  -0.00023   0.00034   0.00011  -1.24551
   D114       3.06945  -0.00002  -0.00015   0.00030   0.00015   3.06960
   D115       1.13679   0.00002   0.00001   0.00064   0.00064   1.13744
   D116       0.05834  -0.00005   0.00026  -0.00159  -0.00133   0.05701
   D117      -3.13317  -0.00011   0.00009  -0.00175  -0.00166  -3.13484
   D118      -1.74923   0.00004   0.00363  -0.00064   0.00300  -1.74623
   D119       1.04477   0.00001   0.00201  -0.00179   0.00022   1.04498
   D120       2.36244   0.00005   0.00288  -0.00020   0.00268   2.36513
   D121      -1.12675   0.00003   0.00126  -0.00135  -0.00010  -1.12684
   D122       0.37053   0.00007   0.00295   0.00002   0.00298   0.37350
   D123      -3.11866   0.00004   0.00133  -0.00113   0.00019  -3.11847
         Item               Value     Threshold  Converged?
 Maximum Force            0.000185     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.021722     0.001800     NO 
 RMS     Displacement     0.004039     0.001200     NO 
 Predicted change in Energy=-3.748787D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar  9 13:08:11 2022, MaxMem=  1073741824 cpu:        14.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.907069   -1.238601    1.300471
      2          6           0       -2.393328   -1.770508   -0.022413
      3          6           0       -3.763997   -0.048738    0.880233
      4          1           0       -2.078163   -0.922618    1.926915
      5          1           0       -3.478096   -1.983745    1.842445
      6          6           0       -3.007726    0.534714   -0.337434
      7          1           0       -3.907102    0.674815    1.674992
      8          1           0       -4.743289   -0.378432    0.551498
      9          7           0       -2.098838   -0.534912   -0.810336
     10          1           0       -3.157836   -2.346822   -0.534580
     11          1           0       -1.498192   -2.372599    0.061718
     12          1           0       -2.263127   -0.713653   -1.789885
     13          6           0       -2.188821    1.752453    0.013315
     14          1           0       -3.697971    0.824191   -1.124193
     15          8           0       -0.969145    1.745563   -0.026193
     16          8           0       -2.795802    2.847283    0.374310
     17          1           0       -3.754403    2.784313    0.359629
     18          6           0        2.624901    1.367754   -1.249250
     19          6           0        3.987504    1.380112   -0.526181
     20          6           0        3.829406    0.412913    0.670039
     21          1           0        4.237515    2.376158   -0.178921
     22          1           0        4.776276    1.057389   -1.196073
     23          6           0        2.501842   -0.280986    0.364168
     24          1           0        3.766517    0.962675    1.605077
     25          1           0        4.653366   -0.288399    0.741680
     26          6           0        1.689946   -0.924143    1.458234
     27          7           0        1.681516    0.751066   -0.289571
     28          1           0        2.647845    0.742263   -2.133812
     29          1           0        2.267145    2.350744   -1.526896
     30          1           0        1.465762    1.455334    0.408246
     31          8           0        0.480459   -0.905524    1.418924
     32          8           0        2.308065   -1.557584    2.430002
     33          1           0        3.264194   -1.505512    2.370057
     34         29           0       -0.143323    0.027518   -0.738640
     35         17           0        0.547676   -1.534219   -2.241502
     36          1           0        2.664607   -1.067121   -0.373181
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515545   0.000000
     3  C    1.525352   2.378654   0.000000
     4  H    1.085984   2.148982   2.168235   0.000000
     5  H    1.083995   2.167922   2.179872   1.758674   0.000000
     6  C    2.416095   2.406402   1.547603   2.848716   3.363890
     7  H    2.191231   3.339506   1.084274   2.441368   2.698153
     8  H    2.161609   2.790979   1.084332   3.048082   2.417496
     9  N    2.367260   1.494739   2.422218   2.764649   3.322456
    10  H    2.158345   1.085783   2.765921   3.041875   2.425827
    11  H    2.192121   1.082063   3.347263   2.432647   2.691136
    12  H    3.200083   2.063456   3.134366   3.727261   4.035232
    13  C    3.334525   3.529072   2.544998   3.290914   4.355126
    14  H    3.280188   3.106199   2.187256   3.870966   4.090695
    15  O    3.797476   3.793556   3.442720   3.487656   4.867687
    16  O    4.191014   4.652243   3.095205   4.139775   5.095073
    17  H    4.217463   4.769159   2.880504   4.359760   5.000947
    18  C    6.625470   6.044538   6.881800   6.119856   7.618247
    19  C    7.597990   7.134088   8.006584   6.936322   8.524148
    20  C    6.964556   6.630931   7.610327   6.185690   7.779337
    21  H    8.142492   7.822239   8.427700   7.429957   9.089847
    22  H    8.398696   7.796006   8.858376   7.788249   9.306758
    23  C    5.572254   5.131356   6.291344   4.881631   6.390958
    24  H    7.033858   6.932727   7.632627   6.149650   7.824458
    25  H    7.640374   7.241297   8.421914   6.864437   8.378935
    26  C    4.610458   4.425131   5.553910   3.797145   5.289521
    27  N    5.248059   4.799381   5.626877   4.674315   6.216613
    28  H    6.824602   6.015434   7.128945   6.449533   7.795439
    29  H    6.902890   6.400641   6.922894   6.444022   7.946574
    30  H    5.212965   5.048178   5.462178   4.529947   6.190793
    31  O    3.405924   3.329310   4.363448   2.608619   4.124571
    32  O    5.345579   5.306861   6.445800   4.460412   5.831509
    33  H    6.268951   6.148309   7.330569   5.392302   6.779790
    34  Cu   3.660508   2.967895   3.966843   3.428052   4.672031
    35  Cl   4.956635   3.691842   5.526519   4.964352   5.752176
    36  H    5.820145   5.118643   6.628356   5.273063   6.594088
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208702   0.000000
     8  H    2.153187   1.752363   0.000000
     9  N    1.481152   3.303046   2.978623   0.000000
    10  H    2.892170   3.817578   2.750961   2.116727   0.000000
    11  H    3.300074   4.206214   3.840213   2.120931   1.763704
    12  H    2.054862   4.078709   3.427192   1.009186   2.245781
    13  C    1.508814   2.622015   3.369810   2.432804   4.247733
    14  H    1.085921   2.810958   2.312343   2.122002   3.270277
    15  O    2.391410   3.559792   4.369123   2.663016   4.668666
    16  O    2.428882   2.765208   3.772179   3.650806   5.285440
    17  H    2.470652   2.490678   3.319287   3.889340   5.242523
    18  C    5.766442   7.190161   7.783449   5.111409   6.910056
    19  C    7.048658   8.226021   8.971099   6.386832   8.058907
    20  C    6.912034   7.805901   8.609958   6.183362   7.608468
    21  H    7.477270   8.524456   9.422108   7.001599   8.782041
    22  H    7.848640   9.153711   9.784564   7.067631   8.658889
    23  C    5.613641   6.611080   7.248207   4.755019   6.091583
    24  H    7.060232   7.679335   8.679020   6.517621   7.967281
    25  H    7.780382   8.664898   9.399010   6.932661   8.178069
    26  C    5.236489   5.824998   6.519699   4.433148   5.431051
    27  N    4.694475   5.924354   6.577330   4.026911   5.751196
    28  H    5.937637   7.581481   7.943280   5.090556   6.768006
    29  H    5.704126   7.154170   7.804762   5.282261   7.244462
    30  H    4.627708   5.575081   6.475765   4.260563   6.059948
    31  O    4.162513   4.670518   5.321446   3.429246   4.373866
    32  O    6.347760   6.646950   7.391939   5.564750   6.267991
    33  H    7.129518   7.527578   8.288380   6.310236   7.098393
    34  Cu   2.936498   4.517814   4.794677   2.036052   3.842709
    35  Cl   4.532863   6.329598   6.093521   3.170314   4.159894
    36  H    5.894279   7.100473   7.497082   4.812979   5.963600
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601088   0.000000
    13  C    4.182746   3.055933   0.000000
    14  H    4.057694   2.206102   2.105500   0.000000
    15  O    4.152937   3.291313   1.220334   3.082373   0.000000
    16  O    5.387826   4.200922   1.302842   2.674382   2.170452
    17  H    5.636753   4.368075   1.906755   2.459063   2.997585
    18  C    5.719159   5.340165   4.991391   6.347426   3.815204
    19  C    6.672431   6.712019   6.211013   7.728726   4.995190
    20  C    6.042552   6.666284   6.200380   7.749183   5.028598
    21  H    7.450298   7.375669   6.459393   8.140890   5.246932
    22  H    7.260565   7.283021   7.103401   8.477760   5.903565
    23  C    4.524003   5.247102   5.124480   6.471037   4.038198
    24  H    6.420528   7.119863   6.214781   7.949005   5.069562
    25  H    6.530537   7.377502   7.177124   8.629263   6.028206
    26  C    3.769948   5.120681   4.929177   6.225372   4.049892
    27  N    4.471155   4.467276   4.009242   5.444339   2.843308
    28  H    5.631371   5.133773   5.387390   6.426152   4.304798
    29  H    6.245913   5.475679   4.752456   6.170507   3.618277
    30  H    4.853677   4.841580   3.687848   5.423178   2.490330
    31  O    2.812362   4.226172   4.020651   5.188317   3.349325
    32  O    4.556382   6.278173   6.084300   7.374119   5.261538
    33  H    5.362891   6.963005   6.775245   8.130747   5.850869
    34  Cu   2.869983   2.479520   2.779370   3.663176   2.035005
    35  Cl   3.192692   2.962752   4.834752   4.983573   4.238551
    36  H    4.384325   5.139509   5.626290   6.680081   4.608226
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960779   0.000000
    18  C    5.848844   6.729833   0.000000
    19  C    6.998337   7.917927   1.542618   0.000000
    20  C    7.064489   7.951984   2.458907   1.546419   0.000000
    21  H    7.070755   8.020435   2.182431   1.084067   2.177526
    22  H    7.937644   8.841660   2.174297   1.084005   2.189586
    23  C    6.152333   6.966827   2.310109   2.399825   1.528881
    24  H    6.937620   7.837968   3.100735   2.182968   1.086504
    25  H    8.090585   8.959804   3.289576   2.198811   1.084380
    26  C    5.959906   6.678362   3.668433   3.811334   2.643153
    27  N    4.988110   5.839929   1.480291   2.401930   2.376685
    28  H    6.352564   7.167704   1.083612   2.187697   3.060414
    29  H    5.430891   6.325029   1.082287   2.214315   3.319996
    30  H    4.483258   5.386898   2.024491   2.690352   2.596534
    31  O    5.090055   5.715860   4.109206   4.615943   3.676215
    32  O    7.048275   7.738994   4.711144   4.493283   3.048738
    33  H    7.723560   8.467888   4.665162   4.151891   2.624858
    34  Cu   4.028073   4.673971   3.117695   4.351826   4.232669
    35  Cl   6.100728   6.627480   3.704170   4.823699   4.799807
    36  H    6.759983   7.521585   2.587989   2.786111   2.153036
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750432   0.000000
    23  C    3.219925   3.065721   0.000000
    24  H    2.324311   2.979098   2.164706   0.000000
    25  H    2.849614   2.362443   2.184405   1.759869   0.000000
    26  C    4.479104   4.527388   1.506588   2.809589   3.114398
    27  N    3.030891   3.239309   1.471544   2.825191   3.312983
    28  H    3.003042   2.347100   2.703379   3.908875   3.654153
    29  H    2.387475   2.842173   3.249186   3.739533   4.219663
    30  H    2.979144   3.700230   2.022427   2.639809   3.648643
    31  O    5.238131   5.398637   2.364011   3.784574   4.272313
    32  O    5.099371   5.106718   2.436170   3.026432   3.156216
    33  H    4.744682   4.644581   2.470675   2.632389   2.462270
    34  Cu   5.002114   5.047013   2.882405   4.653427   5.029849
    35  Cl   5.758490   5.068571   3.489825   5.602820   5.225719
    36  H    3.790507   3.106419   1.090038   3.041016   2.409250
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420995   0.000000
    28  H    4.073975   2.082088   0.000000
    29  H    4.468674   2.105446   1.760821   0.000000
    30  H    2.610487   1.014639   2.892723   2.277882   0.000000
    31  O    1.210269   2.665668   4.476013   4.740610   2.750626
    32  O    1.314402   3.621948   5.121830   5.561811   3.724869
    33  H    1.909887   3.830227   5.071214   5.572348   3.981164
    34  Cu   3.015425   2.013758   3.201247   3.439344   2.437860
    35  Cl   3.919824   3.212188   3.099141   4.308152   4.098960
    36  H    2.079540   2.068637   2.524672   3.629164   2.900109
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188060   0.000000
    33  H    3.002303   0.959421   0.000000
    34  Cu   2.432026   4.308380   4.860592   0.000000
    35  Cl   3.714633   4.992240   5.352268   2.274884   0.000000
    36  H    2.829886   2.868015   2.842014   3.035831   2.861853
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.52D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.884029   -1.692415    0.835406
      2          6           0       -2.338500   -1.745457   -0.577555
      3          6           0       -3.762575   -0.445636    0.815451
      4          1           0       -2.072107   -1.588178    1.549043
      5          1           0       -3.445182   -2.585139    1.086798
      6          6           0       -3.002512    0.522376   -0.122809
      7          1           0       -3.934390   -0.029915    1.802014
      8          1           0       -4.728871   -0.664352    0.374756
      9          7           0       -2.061757   -0.313316   -0.904098
     10          1           0       -3.081574   -2.132043   -1.268437
     11          1           0       -1.430716   -2.325605   -0.678644
     12          1           0       -2.207380   -0.159219   -1.890761
     13          6           0       -2.217848    1.568419    0.629930
     14          1           0       -3.687782    1.044782   -0.783658
     15          8           0       -0.997902    1.596290    0.616847
     16          8           0       -2.855766    2.470323    1.320601
     17          1           0       -3.812292    2.399128    1.265058
     18          6           0        2.621634    1.709029   -0.583996
     19          6           0        3.972804    1.504129    0.131563
     20          6           0        3.820065    0.191783    0.935199
     21          1           0        4.194083    2.332366    0.795083
     22          1           0        4.778730    1.436144   -0.590191
     23          6           0        2.513903   -0.384044    0.387622
     24          1           0        3.730483    0.398399    1.998108
     25          1           0        4.659227   -0.479019    0.787855
     26          6           0        1.701460   -1.368253    1.188295
     27          7           0        1.679101    0.792149    0.095874
     28          1           0        2.672334    1.413531   -1.625306
     29          1           0        2.244863    2.722033   -0.527316
     30          1           0        1.436544    1.220633    0.983038
     31          8           0        0.492578   -1.358694    1.131163
     32          8           0        2.320044   -2.277757    1.907882
     33          1           0        3.275453   -2.192083    1.889379
     34         29           0       -0.121342    0.227288   -0.607375
     35         17           0        0.628356   -0.733999   -2.528047
     36          1           0        2.706005   -0.877516   -0.565146
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5134150      0.2433016      0.2354595
 Leave Link  202 at Wed Mar  9 13:08:11 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.4862827553 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2493
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       7.10%
 GePol: Cavity surface area                          =    331.803 Ang**2
 GePol: Cavity volume                                =    367.807 Ang**3
 Leave Link  301 at Wed Mar  9 13:08:12 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.92D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.68D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Wed Mar  9 13:08:16 2022, MaxMem=  1073741824 cpu:        11.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar  9 13:08:16 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.002147    0.000076   -0.000219 Ang=  -0.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84880093659    
 Leave Link  401 at Wed Mar  9 13:08:49 2022, MaxMem=  1073741824 cpu:        98.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18645147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2493.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.44D-15 for   1897    864.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2472.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.40D-12 for   2169   1739.
 E= -2902.32434832472    
 DIIS: error= 2.71D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32434832472     IErMin= 1 ErrMin= 2.71D-04
 ErrMax= 2.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 2.63D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.09D-02              OVMax= 9.68D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.73D-05    CP:  9.99D-01
 E= -2902.32439644396     Delta-E=       -0.000048119235 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32439644396     IErMin= 2 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 2.63D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-01 0.106D+01
 Coeff:     -0.579D-01 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.67D-05 MaxDP=3.68D-03 DE=-4.81D-05 OVMax= 2.82D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  9.98D-01  1.10D+00
 E= -2902.32439834289     Delta-E=       -0.000001898932 Rises=F Damp=F
 DIIS: error= 4.91D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32439834289     IErMin= 3 ErrMin= 4.91D-06
 ErrMax= 4.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 3.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-02-0.368D-01 0.104D+01
 Coeff:     -0.658D-02-0.368D-01 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.66D-06 MaxDP=3.44D-04 DE=-1.90D-06 OVMax= 1.06D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.77D-06    CP:  9.98D-01  1.10D+00  1.12D+00
 E= -2902.32439843182     Delta-E=       -0.000000088924 Rises=F Damp=F
 DIIS: error= 4.89D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32439843182     IErMin= 4 ErrMin= 4.89D-06
 ErrMax= 4.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.916D-03-0.100D+00 0.542D+00 0.557D+00
 Coeff:      0.916D-03-0.100D+00 0.542D+00 0.557D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.01D-06 MaxDP=5.70D-04 DE=-8.89D-08 OVMax= 2.95D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  9.98D-01  1.11D+00  1.24D+00  5.71D-01
 E= -2902.32439846690     Delta-E=       -0.000000035089 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32439846690     IErMin= 5 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.904D-03-0.457D-01 0.183D+00 0.264D+00 0.598D+00
 Coeff:      0.904D-03-0.457D-01 0.183D+00 0.264D+00 0.598D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.14D-04 DE=-3.51D-08 OVMax= 2.32D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  9.98D-01  1.11D+00  1.24D+00  7.26D-01  7.54D-01
 E= -2902.32439847282     Delta-E=       -0.000000005920 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32439847282     IErMin= 6 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 1.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-04 0.176D-01-0.123D+00-0.978D-01 0.247D+00 0.955D+00
 Coeff:      0.511D-04 0.176D-01-0.123D+00-0.978D-01 0.247D+00 0.955D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.61D-04 DE=-5.92D-09 OVMax= 3.54D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.15D-07    CP:  9.98D-01  1.11D+00  1.26D+00  7.42D-01  1.16D+00
                    CP:  1.41D+00
 E= -2902.32439847906     Delta-E=       -0.000000006234 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32439847906     IErMin= 7 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 4.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-03 0.169D-01-0.834D-01-0.951D-01-0.503D-01 0.309D+00
 Coeff-Com:  0.904D+00
 Coeff:     -0.202D-03 0.169D-01-0.834D-01-0.951D-01-0.503D-01 0.309D+00
 Coeff:      0.904D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.63D-07 MaxDP=4.89D-05 DE=-6.23D-09 OVMax= 3.03D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.44D-07    CP:  9.98D-01  1.11D+00  1.25D+00  7.66D-01  1.34D+00
                    CP:  1.94D+00  1.53D+00
 E= -2902.32439848320     Delta-E=       -0.000000004139 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32439848320     IErMin= 8 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.880D-04-0.966D-02 0.766D-01 0.548D-01-0.204D+00-0.680D+00
 Coeff-Com:  0.195D+00 0.157D+01
 Coeff:     -0.880D-04-0.966D-02 0.766D-01 0.548D-01-0.204D+00-0.680D+00
 Coeff:      0.195D+00 0.157D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=7.39D-05 DE=-4.14D-09 OVMax= 5.72D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  9.98D-01  1.11D+00  1.25D+00  7.78D-01  1.69D+00
                    CP:  2.76D+00  2.86D+00  2.56D+00
 E= -2902.32439848896     Delta-E=       -0.000000005758 Rises=F Damp=F
 DIIS: error= 7.62D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32439848896     IErMin= 9 ErrMin= 7.62D-07
 ErrMax= 7.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-10 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03-0.203D-01 0.108D+00 0.114D+00-0.352D-01-0.550D+00
 Coeff-Com: -0.828D+00 0.646D+00 0.157D+01
 Coeff:      0.167D-03-0.203D-01 0.108D+00 0.114D+00-0.352D-01-0.550D+00
 Coeff:     -0.828D+00 0.646D+00 0.157D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=9.54D-05 DE=-5.76D-09 OVMax= 7.87D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.98D-01  1.11D+00  1.24D+00  8.03D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2902.32439849341     Delta-E=       -0.000000004456 Rises=F Damp=F
 DIIS: error= 3.00D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32439849341     IErMin=10 ErrMin= 3.00D-07
 ErrMax= 3.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 8.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.703D-02 0.276D-01 0.388D-01 0.553D-01-0.330D-01
 Coeff-Com: -0.486D+00-0.241D+00 0.779D+00 0.867D+00
 Coeff:      0.120D-03-0.703D-02 0.276D-01 0.388D-01 0.553D-01-0.330D-01
 Coeff:     -0.486D+00-0.241D+00 0.779D+00 0.867D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.93D-07 MaxDP=4.24D-05 DE=-4.46D-09 OVMax= 3.39D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.82D-08    CP:  9.98D-01  1.11D+00  1.24D+00  8.07D-01  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.50D+00
 E= -2902.32439849391     Delta-E=       -0.000000000502 Rises=F Damp=F
 DIIS: error= 7.36D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32439849391     IErMin=11 ErrMin= 7.36D-08
 ErrMax= 7.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 2.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-05 0.245D-02-0.165D-01-0.137D-01 0.265D-01 0.124D+00
 Coeff-Com:  0.339D-01-0.243D+00-0.119D+00 0.307D+00 0.898D+00
 Coeff:      0.216D-05 0.245D-02-0.165D-01-0.137D-01 0.265D-01 0.124D+00
 Coeff:      0.339D-01-0.243D+00-0.119D+00 0.307D+00 0.898D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=1.16D-05 DE=-5.02D-10 OVMax= 1.05D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.71D-08    CP:  9.98D-01  1.11D+00  1.24D+00  8.13D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.87D+00  1.64D+00
                    CP:  1.20D+00
 E= -2902.32439849419     Delta-E=       -0.000000000273 Rises=F Damp=F
 DIIS: error= 3.81D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32439849419     IErMin=12 ErrMin= 3.81D-08
 ErrMax= 3.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 3.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04 0.139D-02-0.745D-02-0.749D-02 0.130D-02 0.412D-01
 Coeff-Com:  0.532D-01-0.471D-01-0.111D+00 0.162D-01 0.280D+00 0.779D+00
 Coeff:     -0.102D-04 0.139D-02-0.745D-02-0.749D-02 0.130D-02 0.412D-01
 Coeff:      0.532D-01-0.471D-01-0.111D+00 0.162D-01 0.280D+00 0.779D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.49D-08 MaxDP=1.72D-06 DE=-2.73D-10 OVMax= 1.54D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  9.98D-01  1.11D+00  1.24D+00  8.13D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.65D+00
                    CP:  1.22D+00  1.10D+00
 E= -2902.32439849417     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 3.48D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2902.32439849419     IErMin=13 ErrMin= 3.48D-08
 ErrMax= 3.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 4.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-05-0.236D-03 0.182D-02 0.143D-02-0.493D-02-0.149D-01
 Coeff-Com:  0.911D-04 0.360D-01 0.464D-02-0.470D-01-0.113D+00 0.886D-01
 Coeff-Com:  0.105D+01
 Coeff:     -0.160D-05-0.236D-03 0.182D-02 0.143D-02-0.493D-02-0.149D-01
 Coeff:      0.911D-04 0.360D-01 0.464D-02-0.470D-01-0.113D+00 0.886D-01
 Coeff:      0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=1.67D-06 DE= 1.82D-11 OVMax= 8.60D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.75D-09    CP:  9.98D-01  1.11D+00  1.24D+00  8.14D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.66D+00
                    CP:  1.20D+00  1.22D+00  1.37D+00
 E= -2902.32439849413     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 2.85D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2902.32439849419     IErMin=14 ErrMin= 2.85D-08
 ErrMax= 2.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 1.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.473D-05-0.649D-03 0.345D-02 0.353D-02-0.637D-03-0.181D-01
 Coeff-Com: -0.260D-01 0.216D-01 0.518D-01-0.589D-02-0.133D+00-0.372D+00
 Coeff-Com: -0.855D-02 0.149D+01
 Coeff:      0.473D-05-0.649D-03 0.345D-02 0.353D-02-0.637D-03-0.181D-01
 Coeff:     -0.260D-01 0.216D-01 0.518D-01-0.589D-02-0.133D+00-0.372D+00
 Coeff:     -0.855D-02 0.149D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=3.11D-06 DE= 3.91D-11 OVMax= 1.26D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.00D-09    CP:  9.98D-01  1.11D+00  1.24D+00  8.15D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  1.67D+00
                    CP:  1.19D+00  1.34D+00  1.94D+00  2.00D+00
 E= -2902.32439849414     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2902.32439849419     IErMin=15 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-13 BMatP= 1.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-05 0.796D-04-0.950D-03-0.550D-03 0.461D-02 0.100D-01
 Coeff-Com: -0.711D-02-0.289D-01 0.899D-02 0.440D-01 0.700D-01-0.172D+00
 Coeff-Com: -0.955D+00 0.344D+00 0.168D+01
 Coeff:      0.248D-05 0.796D-04-0.950D-03-0.550D-03 0.461D-02 0.100D-01
 Coeff:     -0.711D-02-0.289D-01 0.899D-02 0.440D-01 0.700D-01-0.172D+00
 Coeff:     -0.955D+00 0.344D+00 0.168D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.77D-08 MaxDP=4.92D-06 DE=-6.37D-12 OVMax= 1.95D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.57D-09    CP:  9.98D-01  1.11D+00  1.24D+00  8.15D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.69D+00
                    CP:  1.16D+00  1.47D+00  2.61D+00  3.00D+00  2.45D+00
 E= -2902.32439849416     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 1.07D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2902.32439849419     IErMin=16 ErrMin= 1.07D-08
 ErrMax= 1.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 6.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-05 0.473D-03-0.284D-02-0.265D-02 0.357D-02 0.177D-01
 Coeff-Com:  0.119D-01-0.325D-01-0.265D-01 0.323D-01 0.128D+00 0.131D+00
 Coeff-Com: -0.577D+00-0.734D+00 0.103D+01 0.102D+01
 Coeff:     -0.158D-05 0.473D-03-0.284D-02-0.265D-02 0.357D-02 0.177D-01
 Coeff:      0.119D-01-0.325D-01-0.265D-01 0.323D-01 0.128D+00 0.131D+00
 Coeff:     -0.577D+00-0.734D+00 0.103D+01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.88D-08 MaxDP=3.98D-06 DE=-2.36D-11 OVMax= 1.45D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.58D-09    CP:  9.98D-01  1.11D+00  1.24D+00  8.16D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.70D+00
                    CP:  1.13D+00  1.52D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00
 E= -2902.32439849406     Delta-E=        0.000000000097 Rises=F Damp=F
 DIIS: error= 2.42D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=12 EnMin= -2902.32439849419     IErMin=17 ErrMin= 2.42D-09
 ErrMax= 2.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-14 BMatP= 2.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.971D-06 0.161D-03-0.895D-03-0.918D-03 0.780D-03 0.455D-02
 Coeff-Com:  0.587D-02-0.759D-02-0.111D-01 0.481D-02 0.359D-01 0.740D-01
 Coeff-Com: -0.608D-01-0.316D+00 0.108D+00 0.366D+00 0.798D+00
 Coeff:     -0.971D-06 0.161D-03-0.895D-03-0.918D-03 0.780D-03 0.455D-02
 Coeff:      0.587D-02-0.759D-02-0.111D-01 0.481D-02 0.359D-01 0.740D-01
 Coeff:     -0.608D-01-0.316D+00 0.108D+00 0.366D+00 0.798D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.66D-09 MaxDP=1.05D-06 DE= 9.73D-11 OVMax= 2.69D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.54D-09    CP:  9.98D-01  1.11D+00  1.24D+00  8.16D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.71D+00
                    CP:  1.13D+00  1.53D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.74D+00  1.26D+00
 E= -2902.32439849407     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.16D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=12 EnMin= -2902.32439849419     IErMin=18 ErrMin= 1.16D-09
 ErrMax= 1.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-15 BMatP= 3.54D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-07-0.668D-04 0.433D-03 0.351D-03-0.565D-03-0.335D-02
 Coeff-Com: -0.735D-03 0.597D-02 0.305D-02-0.733D-02-0.217D-01-0.592D-02
 Coeff-Com:  0.140D+00 0.749D-01-0.247D+00-0.136D+00 0.334D+00 0.864D+00
 Coeff:      0.361D-07-0.668D-04 0.433D-03 0.351D-03-0.565D-03-0.335D-02
 Coeff:     -0.735D-03 0.597D-02 0.305D-02-0.733D-02-0.217D-01-0.592D-02
 Coeff:      0.140D+00 0.749D-01-0.247D+00-0.136D+00 0.334D+00 0.864D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.47D-09 MaxDP=4.31D-07 DE=-4.55D-12 OVMax= 8.95D-08

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2902.32439849     A.U. after   18 cycles
            NFock= 18  Conv=0.25D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892821775596D+03 PE=-1.122587115018D+04 EE= 3.249238693336D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Mar  9 13:30:40 2022, MaxMem=  1073741824 cpu:      4470.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.79676336D+02


 **** Warning!!: The largest beta MO coefficient is  0.80624179D+02

 Leave Link  801 at Wed Mar  9 13:30:40 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Wed Mar  9 13:30:43 2022, MaxMem=  1073741824 cpu:         8.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar  9 13:30:44 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     238
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar  9 14:11:00 2022, MaxMem=  1073741824 cpu:      8432.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.65D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.07D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.19D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.94D-03 4.84D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.75D-05 6.95D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.71D-07 4.19D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.38D-09 3.09D-06.
     40 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.61D-11 3.23D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.89D-13 2.29D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 8.75D-15 5.03D-09.
      1 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 4.51D-15 4.31D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar  9 17:04:59 2022, MaxMem=  1073741824 cpu:     36480.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     238
 Leave Link  701 at Wed Mar  9 17:06:16 2022, MaxMem=  1073741824 cpu:       258.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar  9 17:06:16 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar  9 17:34:36 2022, MaxMem=  1073741824 cpu:      5947.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62082774D+00 1.64576246D+00 1.92445502D+00
 Polarizability= 2.28971403D+02-4.72365827D-01 1.94841955D+02
                -4.06411083D+00 3.07128230D+00 1.89685791D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000021493    0.000023594    0.000004750
      2        6          -0.000002771    0.000003519   -0.000000588
      3        6          -0.000022524   -0.000002588    0.000001496
      4        1           0.000013310   -0.000000795   -0.000002503
      5        1           0.000000381    0.000003576    0.000006636
      6        6           0.000010978   -0.000007722    0.000010052
      7        1           0.000001116    0.000000589   -0.000006039
      8        1          -0.000001224   -0.000000343    0.000006066
      9        7          -0.000011041    0.000002926    0.000040935
     10        1           0.000001850   -0.000005583    0.000001519
     11        1           0.000007810   -0.000005010    0.000002762
     12        1           0.000003832   -0.000009272    0.000012704
     13        6          -0.000016373    0.000025001   -0.000005462
     14        1          -0.000004953   -0.000005211    0.000003360
     15        8           0.000028401    0.000023613   -0.000011575
     16        8          -0.000005291    0.000010218   -0.000003048
     17        1           0.000005775    0.000005311    0.000004280
     18        6          -0.000004698   -0.000008942   -0.000001370
     19        6          -0.000000645    0.000015023   -0.000000088
     20        6          -0.000005191    0.000019787   -0.000018027
     21        1           0.000000129   -0.000000514   -0.000006559
     22        1          -0.000001334   -0.000005066   -0.000007170
     23        6          -0.000021064    0.000042623   -0.000008491
     24        1           0.000002603    0.000007200   -0.000004972
     25        1           0.000022054    0.000013696   -0.000013241
     26        6           0.000000937    0.000025741    0.000005038
     27        7           0.000001702   -0.000001250   -0.000001740
     28        1          -0.000004940   -0.000000692   -0.000002319
     29        1           0.000002312   -0.000006214   -0.000006528
     30        1          -0.000001294   -0.000013894    0.000014999
     31        8          -0.000023856    0.000001748   -0.000012246
     32        8           0.000005945   -0.000018677   -0.000001541
     33        1          -0.000002888   -0.000081810    0.000002463
     34       29          -0.000006110   -0.000033434    0.000014046
     35       17           0.000002006    0.000005772   -0.000013088
     36        1           0.000003565   -0.000022921   -0.000004510
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000081810 RMS     0.000014501
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar  9 17:34:36 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000107845 RMS     0.000022514
 Search for a local minimum.
 Step number   7 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22514D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.15D-06 DEPred=-3.75D-06 R= 8.40D-01
 TightC=F SS=  1.41D+00  RLast= 1.95D-02 DXNew= 1.8716D+00 5.8389D-02
 Trust test= 8.40D-01 RLast= 1.95D-02 DXMaxT set to 1.11D+00
 ITU=  1  1  0  1  1  1  0
     Eigenvalues ---    0.00059   0.00104   0.00304   0.00374   0.00459
     Eigenvalues ---    0.00470   0.00612   0.00948   0.01285   0.01331
     Eigenvalues ---    0.01432   0.01690   0.01803   0.01882   0.01972
     Eigenvalues ---    0.02536   0.02915   0.03356   0.03547   0.03674
     Eigenvalues ---    0.03736   0.04166   0.04206   0.04248   0.04313
     Eigenvalues ---    0.04401   0.04495   0.04501   0.04604   0.04620
     Eigenvalues ---    0.04797   0.04890   0.04998   0.05247   0.05431
     Eigenvalues ---    0.05481   0.05654   0.05804   0.06219   0.06441
     Eigenvalues ---    0.06501   0.06526   0.06546   0.06739   0.07026
     Eigenvalues ---    0.07162   0.07275   0.07542   0.08301   0.08787
     Eigenvalues ---    0.09086   0.09652   0.09688   0.10304   0.10449
     Eigenvalues ---    0.10791   0.12145   0.15512   0.16812   0.17322
     Eigenvalues ---    0.17696   0.19170   0.21293   0.22289   0.23422
     Eigenvalues ---    0.23792   0.24257   0.24888   0.25079   0.25530
     Eigenvalues ---    0.25819   0.25926   0.28619   0.29968   0.30176
     Eigenvalues ---    0.31134   0.32065   0.32317   0.34310   0.35438
     Eigenvalues ---    0.35705   0.35831   0.35879   0.36017   0.36031
     Eigenvalues ---    0.36239   0.36498   0.36525   0.36708   0.36720
     Eigenvalues ---    0.36828   0.37251   0.37269   0.41132   0.45590
     Eigenvalues ---    0.47523   0.50959   0.52915   0.55431   0.56060
     Eigenvalues ---    0.81567   0.91044
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-6.59313814D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.12D-04 SmlDif=  1.00D-05
 RMS Error=  0.1747714688D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.85913   -1.07971    0.14402    0.05237    0.02418
 Iteration  1 RMS(Cart)=  0.00545773 RMS(Int)=  0.00000701
 Iteration  2 RMS(Cart)=  0.00001245 RMS(Int)=  0.00000283
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000283
 ITry= 1 IFail=0 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 1.11D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86397   0.00000   0.00002  -0.00001   0.00000   2.86396
    R2        2.88250   0.00001  -0.00009   0.00006  -0.00003   2.88247
    R3        2.05221   0.00001   0.00006  -0.00002   0.00004   2.05225
    R4        2.04845   0.00000   0.00000   0.00000   0.00000   2.04846
    R5        2.82465  -0.00002   0.00006   0.00000   0.00006   2.82471
    R6        2.05183   0.00000  -0.00002   0.00002   0.00000   2.05183
    R7        2.04480   0.00001   0.00001   0.00000   0.00001   2.04481
    R8        2.92455  -0.00001  -0.00011   0.00001  -0.00010   2.92445
    R9        2.04898  -0.00001   0.00000  -0.00002  -0.00002   2.04896
   R10        2.04909   0.00000   0.00002   0.00000   0.00002   2.04911
   R11        2.79897  -0.00001  -0.00006   0.00006   0.00001   2.79898
   R12        2.85125   0.00002   0.00004   0.00009   0.00014   2.85138
   R13        2.05209   0.00000   0.00001  -0.00001  -0.00001   2.05208
   R14        1.90708  -0.00001  -0.00004   0.00002  -0.00002   1.90707
   R15        3.84758  -0.00003  -0.00017  -0.00039  -0.00056   3.84702
   R16        2.30610   0.00003   0.00003   0.00001   0.00004   2.30613
   R17        2.46201   0.00001   0.00002  -0.00001   0.00001   2.46203
   R18        3.84560   0.00002   0.00028   0.00011   0.00039   3.84599
   R19        1.81561   0.00000   0.00001  -0.00002  -0.00001   1.81560
   R20        2.91512  -0.00001  -0.00011   0.00005  -0.00006   2.91507
   R21        2.79735  -0.00001  -0.00012   0.00006  -0.00007   2.79728
   R22        2.04773   0.00000   0.00001   0.00002   0.00003   2.04776
   R23        2.04523   0.00000  -0.00001   0.00002   0.00001   2.04524
   R24        2.92231   0.00000   0.00006  -0.00002   0.00005   2.92235
   R25        2.04859   0.00000   0.00001  -0.00001   0.00000   2.04859
   R26        2.04847   0.00000   0.00000   0.00000   0.00001   2.04848
   R27        2.88917   0.00005   0.00018  -0.00005   0.00013   2.88930
   R28        2.05319   0.00000  -0.00005   0.00003  -0.00001   2.05318
   R29        2.04918   0.00001  -0.00001  -0.00002  -0.00002   2.04916
   R30        2.84704   0.00005   0.00006  -0.00009  -0.00003   2.84700
   R31        2.78081  -0.00003  -0.00003  -0.00004  -0.00007   2.78074
   R32        2.05987   0.00002   0.00004  -0.00004   0.00000   2.05987
   R33        2.28708   0.00003   0.00003   0.00002   0.00004   2.28712
   R34        2.48386   0.00005   0.00004  -0.00001   0.00003   2.48389
   R35        1.91739   0.00000  -0.00001   0.00001   0.00000   1.91739
   R36        3.80545  -0.00003  -0.00027  -0.00013  -0.00039   3.80506
   R37        1.81304  -0.00001  -0.00001   0.00001   0.00000   1.81304
   R38        4.29891   0.00001  -0.00001   0.00002   0.00001   4.29892
    A1        1.79644   0.00001  -0.00026   0.00012  -0.00014   1.79629
    A2        1.92506   0.00000   0.00010  -0.00015  -0.00005   1.92501
    A3        1.95382  -0.00001   0.00004   0.00002   0.00006   1.95388
    A4        1.93987   0.00000   0.00005   0.00006   0.00011   1.93998
    A5        1.95845  -0.00001   0.00008  -0.00004   0.00004   1.95850
    A6        1.88986   0.00000  -0.00001   0.00000  -0.00002   1.88985
    A7        1.80985  -0.00002  -0.00010   0.00000  -0.00008   1.80977
    A8        1.93836   0.00001  -0.00013   0.00019   0.00006   1.93842
    A9        1.99089   0.00001   0.00008  -0.00019  -0.00011   1.99078
   A10        1.90586   0.00001   0.00001   0.00002   0.00002   1.90589
   A11        1.91555   0.00000   0.00009  -0.00002   0.00006   1.91561
   A12        1.90054  -0.00001   0.00005   0.00001   0.00005   1.90060
   A13        1.80937  -0.00002  -0.00031   0.00009  -0.00019   1.80918
   A14        1.97442   0.00001   0.00016   0.00003   0.00018   1.97460
   A15        1.93234   0.00001   0.00001  -0.00006  -0.00005   1.93228
   A16        1.97103  -0.00001   0.00006   0.00002   0.00008   1.97111
   A17        1.89381   0.00001   0.00003  -0.00004  -0.00002   1.89379
   A18        1.88170   0.00000   0.00004  -0.00004   0.00000   1.88170
   A19        1.85336   0.00000  -0.00013   0.00000  -0.00012   1.85324
   A20        1.96773  -0.00001  -0.00013   0.00011  -0.00003   1.96770
   A21        1.93899   0.00001   0.00024  -0.00013   0.00011   1.93910
   A22        1.90077   0.00001   0.00002   0.00001   0.00003   1.90080
   A23        1.92968  -0.00001   0.00010  -0.00014  -0.00004   1.92964
   A24        1.87367   0.00001  -0.00010   0.00014   0.00005   1.87372
   A25        1.88363   0.00002   0.00007   0.00004   0.00012   1.88375
   A26        1.91046   0.00000  -0.00004   0.00007   0.00003   1.91048
   A27        1.98123  -0.00002  -0.00043  -0.00001  -0.00045   1.98078
   A28        1.91549  -0.00001   0.00009   0.00000   0.00009   1.91559
   A29        1.95912   0.00001   0.00004   0.00003   0.00008   1.95919
   A30        1.81260   0.00000   0.00028  -0.00013   0.00015   1.81275
   A31        2.12984  -0.00002   0.00004  -0.00006  -0.00002   2.12982
   A32        2.08263   0.00001  -0.00004   0.00009   0.00005   2.08268
   A33        2.07071   0.00000   0.00000  -0.00003  -0.00003   2.07068
   A34        2.00610  -0.00001  -0.00021  -0.00004  -0.00025   2.00586
   A35        1.98835   0.00001   0.00002   0.00007   0.00010   1.98845
   A36        1.83629   0.00000  -0.00016   0.00002  -0.00014   1.83615
   A37        1.94824   0.00000   0.00007  -0.00005   0.00002   1.94827
   A38        1.98772   0.00000   0.00003  -0.00003   0.00000   1.98772
   A39        1.87783   0.00000  -0.00001  -0.00003  -0.00004   1.87779
   A40        1.91137   0.00000   0.00012   0.00003   0.00015   1.91152
   A41        1.89848   0.00000  -0.00005   0.00006   0.00001   1.89849
   A42        1.84135  -0.00001  -0.00003   0.00002   0.00000   1.84135
   A43        1.94037   0.00000  -0.00008   0.00005  -0.00003   1.94034
   A44        1.92910   0.00000   0.00005  -0.00003   0.00002   1.92912
   A45        1.92885   0.00001  -0.00005   0.00005   0.00000   1.92884
   A46        1.94574   0.00000   0.00008  -0.00006   0.00001   1.94575
   A47        1.87936   0.00000   0.00002  -0.00003   0.00000   1.87935
   A48        1.79044   0.00000   0.00009  -0.00017  -0.00007   1.79037
   A49        1.93387  -0.00001   0.00009  -0.00006   0.00003   1.93391
   A50        1.95835  -0.00001  -0.00004  -0.00006  -0.00010   1.95825
   A51        1.93003   0.00000  -0.00008   0.00001  -0.00007   1.92996
   A52        1.96003   0.00002   0.00002   0.00019   0.00021   1.96024
   A53        1.89059   0.00000  -0.00007   0.00008   0.00000   1.89059
   A54        2.11345   0.00006  -0.00002   0.00013   0.00011   2.11355
   A55        1.82825  -0.00002  -0.00008  -0.00008  -0.00016   1.82810
   A56        1.91028   0.00001   0.00007  -0.00010  -0.00003   1.91025
   A57        1.89821  -0.00002  -0.00018   0.00015  -0.00002   1.89819
   A58        1.83777  -0.00004   0.00008  -0.00006   0.00002   1.83780
   A59        1.86349  -0.00001   0.00015  -0.00006   0.00009   1.86358
   A60        2.10412  -0.00006  -0.00003   0.00011   0.00008   2.10420
   A61        2.08196   0.00011   0.00020  -0.00015   0.00005   2.08201
   A62        2.09600  -0.00005  -0.00019   0.00004  -0.00015   2.09585
   A63        1.79766   0.00002  -0.00001  -0.00006  -0.00007   1.79759
   A64        1.86734   0.00000  -0.00004   0.00013   0.00009   1.86744
   A65        2.19275   0.00003   0.00032   0.00009   0.00041   2.19316
   A66        1.87529   0.00002  -0.00013  -0.00002  -0.00014   1.87514
   A67        1.93076  -0.00006   0.00022   0.00014   0.00037   1.93112
   A68        1.78244   0.00000  -0.00045  -0.00030  -0.00074   1.78170
   A69        1.97828   0.00009   0.00028  -0.00010   0.00018   1.97846
   A70        1.42607   0.00001   0.00003   0.00007   0.00011   1.42618
   A71        1.64971   0.00000   0.00038   0.00001   0.00038   1.65009
   A72        1.55712   0.00002   0.00038  -0.00032   0.00006   1.55718
   A73        2.77663  -0.00002  -0.00347   0.00071  -0.00276   2.77387
   A74        1.68981   0.00001   0.00030   0.00024   0.00054   1.69035
   A75        2.98320   0.00002   0.00041  -0.00025   0.00017   2.98336
   A76        2.99905  -0.00009  -0.00227  -0.00020  -0.00247   2.99658
    D1        0.68664   0.00001   0.00048  -0.00023   0.00025   0.68690
    D2       -1.35825   0.00001   0.00058  -0.00034   0.00025  -1.35800
    D3        2.76935   0.00000   0.00056  -0.00035   0.00021   2.76956
    D4       -1.38429   0.00000   0.00052  -0.00029   0.00023  -1.38406
    D5        2.85401   0.00000   0.00062  -0.00040   0.00022   2.85423
    D6        0.69842   0.00000   0.00060  -0.00041   0.00019   0.69861
    D7        2.79337   0.00000   0.00044  -0.00019   0.00025   2.79362
    D8        0.74849   0.00000   0.00054  -0.00030   0.00024   0.74873
    D9       -1.40710   0.00000   0.00052  -0.00032   0.00021  -1.40690
   D10       -0.61596  -0.00002  -0.00163   0.00047  -0.00116  -0.61712
   D11       -2.75708   0.00000  -0.00159   0.00037  -0.00122  -2.75830
   D12        1.41180  -0.00001  -0.00176   0.00044  -0.00131   1.41049
   D13        1.44459  -0.00001  -0.00163   0.00038  -0.00125   1.44334
   D14       -0.69653   0.00000  -0.00159   0.00028  -0.00131  -0.69784
   D15       -2.81083   0.00000  -0.00176   0.00036  -0.00140  -2.81224
   D16       -2.71952  -0.00001  -0.00155   0.00040  -0.00116  -2.72068
   D17        1.42255   0.00000  -0.00151   0.00029  -0.00122   1.42133
   D18       -0.69175   0.00000  -0.00168   0.00037  -0.00131  -0.69307
   D19       -0.49596   0.00000   0.00090  -0.00014   0.00076  -0.49520
   D20       -2.57995   0.00000   0.00076  -0.00020   0.00056  -2.57939
   D21        1.68713   0.00001   0.00070  -0.00008   0.00063   1.68776
   D22        1.57152   0.00000   0.00070   0.00009   0.00079   1.57231
   D23       -0.51248   0.00000   0.00057   0.00003   0.00059  -0.51188
   D24       -2.52858   0.00001   0.00051   0.00015   0.00066  -2.52792
   D25       -2.62954   0.00000   0.00082   0.00009   0.00091  -2.62863
   D26        1.56966   0.00000   0.00068   0.00003   0.00071   1.57036
   D27       -0.44645   0.00001   0.00062   0.00015   0.00078  -0.44567
   D28        0.31926   0.00001   0.00217  -0.00058   0.00159   0.32084
   D29       -1.76081   0.00001   0.00230  -0.00065   0.00165  -1.75917
   D30        2.41830   0.00000   0.00234  -0.00082   0.00152   2.41982
   D31        2.46261   0.00000   0.00219  -0.00047   0.00172   2.46433
   D32        0.38254   0.00000   0.00233  -0.00054   0.00178   0.38432
   D33       -1.72154   0.00000   0.00236  -0.00071   0.00166  -1.71988
   D34       -1.73550   0.00001   0.00230  -0.00054   0.00176  -1.73374
   D35        2.46761   0.00000   0.00243  -0.00061   0.00182   2.46943
   D36        0.36354   0.00000   0.00247  -0.00078   0.00169   0.36523
   D37        0.10727   0.00000  -0.00190   0.00045  -0.00145   0.10581
   D38        2.18807   0.00001  -0.00185   0.00055  -0.00130   2.18677
   D39       -2.08893   0.00001  -0.00143   0.00041  -0.00101  -2.08994
   D40        2.23072  -0.00001  -0.00212   0.00058  -0.00154   2.22918
   D41       -1.97167   0.00000  -0.00207   0.00068  -0.00139  -1.97305
   D42        0.03452   0.00000  -0.00165   0.00054  -0.00110   0.03342
   D43       -1.99780  -0.00001  -0.00216   0.00068  -0.00149  -1.99929
   D44        0.08300   0.00000  -0.00212   0.00078  -0.00133   0.08166
   D45        2.08919   0.00000  -0.00169   0.00065  -0.00105   2.08814
   D46        1.97392  -0.00002  -0.00019   0.00000  -0.00018   1.97374
   D47       -1.16391  -0.00001  -0.00025   0.00000  -0.00024  -1.16414
   D48       -0.07841  -0.00002   0.00004  -0.00007  -0.00003  -0.07844
   D49        3.06695  -0.00001  -0.00002  -0.00007  -0.00009   3.06687
   D50       -2.16818  -0.00001  -0.00003   0.00001  -0.00002  -2.16820
   D51        0.97718   0.00000  -0.00009   0.00001  -0.00008   0.97710
   D52       -2.14248   0.00000   0.00212  -0.00067   0.00144  -2.14104
   D53        1.36045   0.00003   0.00575  -0.00138   0.00436   1.36481
   D54       -0.00047   0.00001   0.00192  -0.00061   0.00131   0.00084
   D55       -2.78073   0.00004   0.00555  -0.00131   0.00423  -2.77650
   D56        2.06748   0.00001   0.00222  -0.00066   0.00155   2.06903
   D57       -0.71278   0.00003   0.00584  -0.00137   0.00447  -0.70831
   D58        0.08129   0.00003   0.00161  -0.00046   0.00116   0.08244
   D59       -3.06405   0.00002   0.00166  -0.00046   0.00121  -3.06283
   D60       -0.03009  -0.00001  -0.00024   0.00007  -0.00017  -0.03026
   D61        3.11514   0.00000  -0.00030   0.00007  -0.00023   3.11492
   D62       -0.04353  -0.00002  -0.00197   0.00059  -0.00138  -0.04491
   D63       -3.04257   0.00006   0.00030   0.00079   0.00108  -3.04149
   D64        1.36837   0.00002   0.00111   0.00041   0.00153   1.36991
   D65        0.26529   0.00001   0.00131  -0.00083   0.00049   0.26577
   D66       -1.82617   0.00000   0.00143  -0.00093   0.00051  -1.82566
   D67        2.37089   0.00000   0.00142  -0.00090   0.00051   2.37141
   D68       -1.76638   0.00001   0.00139  -0.00078   0.00061  -1.76577
   D69        2.42535   0.00000   0.00151  -0.00088   0.00063   2.42597
   D70        0.33922   0.00000   0.00149  -0.00086   0.00063   0.33986
   D71        2.35855   0.00001   0.00137  -0.00080   0.00057   2.35912
   D72        0.26709   0.00000   0.00149  -0.00090   0.00059   0.26768
   D73       -1.81903   0.00000   0.00148  -0.00088   0.00060  -1.81843
   D74       -0.64021  -0.00002  -0.00095   0.00033  -0.00062  -0.64084
   D75        1.33368   0.00001  -0.00111   0.00033  -0.00078   1.33290
   D76       -2.86741   0.00003  -0.00154   0.00009  -0.00145  -2.86886
   D77        1.43910  -0.00002  -0.00096   0.00026  -0.00069   1.43841
   D78       -2.87019   0.00001  -0.00112   0.00027  -0.00084  -2.87104
   D79       -0.78810   0.00002  -0.00155   0.00003  -0.00152  -0.78961
   D80       -2.78334  -0.00002  -0.00096   0.00034  -0.00062  -2.78396
   D81       -0.80944   0.00001  -0.00112   0.00034  -0.00078  -0.81022
   D82        1.27265   0.00002  -0.00155   0.00011  -0.00145   1.27121
   D83        0.19505  -0.00001  -0.00120   0.00098  -0.00021   0.19484
   D84       -1.86521   0.00000  -0.00119   0.00109  -0.00010  -1.86531
   D85        2.30231   0.00001  -0.00113   0.00107  -0.00006   2.30225
   D86        2.29409  -0.00001  -0.00133   0.00108  -0.00025   2.29385
   D87        0.23384   0.00000  -0.00132   0.00119  -0.00014   0.23370
   D88       -1.88184   0.00001  -0.00127   0.00117  -0.00009  -1.88193
   D89       -1.89963   0.00000  -0.00128   0.00104  -0.00025  -1.89988
   D90        2.32330   0.00000  -0.00128   0.00114  -0.00014   2.32316
   D91        0.20762   0.00001  -0.00122   0.00113  -0.00009   0.20753
   D92       -2.74629   0.00000   0.00106  -0.00108  -0.00003  -2.74632
   D93       -0.59656   0.00001   0.00072  -0.00085  -0.00013  -0.59669
   D94        1.39604  -0.00001   0.00089  -0.00101  -0.00012   1.39592
   D95       -0.68332   0.00000   0.00117  -0.00123  -0.00006  -0.68338
   D96        1.46641   0.00000   0.00084  -0.00100  -0.00016   1.46625
   D97       -2.82417  -0.00001   0.00100  -0.00116  -0.00015  -2.82433
   D98        1.43080   0.00001   0.00103  -0.00100   0.00004   1.43084
   D99       -2.70266   0.00001   0.00070  -0.00077  -0.00006  -2.70272
   D100      -0.71005   0.00000   0.00087  -0.00092  -0.00006  -0.71011
   D101       2.53234  -0.00003  -0.00377  -0.00057  -0.00434   2.52800
   D102      -0.65974  -0.00007  -0.00413  -0.00065  -0.00478  -0.66451
   D103       0.41606  -0.00003  -0.00347  -0.00071  -0.00418   0.41188
   D104      -2.77602  -0.00007  -0.00383  -0.00078  -0.00461  -2.78064
   D105      -1.57588   0.00000  -0.00361  -0.00067  -0.00428  -1.58016
   D106       1.51522  -0.00004  -0.00397  -0.00074  -0.00471   1.51051
   D107       0.77976   0.00000   0.00012   0.00036   0.00048   0.78024
   D108      -1.18832  -0.00001   0.00022   0.00025   0.00046  -1.18786
   D109      -3.12048   0.00001   0.00070   0.00053   0.00123  -3.11925
   D110       3.06261   0.00005  -0.00007   0.00056   0.00049   3.06310
   D111       1.09454   0.00004   0.00002   0.00045   0.00047   1.09501
   D112      -0.83763   0.00006   0.00050   0.00074   0.00124  -0.83639
   D113      -1.24551   0.00000   0.00001   0.00054   0.00055  -1.24496
   D114       3.06960  -0.00001   0.00010   0.00043   0.00053   3.07013
   D115       1.13744   0.00001   0.00059   0.00072   0.00130   1.13874
   D116       0.05701  -0.00003  -0.00107  -0.00005  -0.00113   0.05588
   D117      -3.13484  -0.00007  -0.00143  -0.00012  -0.00155  -3.13639
   D118      -1.74623   0.00004   0.00445   0.00095   0.00539  -1.74084
   D119       1.04498   0.00002   0.00102   0.00166   0.00268   1.04766
   D120       2.36513   0.00005   0.00391   0.00079   0.00469   2.36982
   D121      -1.12684   0.00003   0.00048   0.00149   0.00198  -1.12487
   D122       0.37350   0.00005   0.00419   0.00090   0.00509   0.37859
   D123      -3.11847   0.00003   0.00076   0.00161   0.00237  -3.11610
         Item               Value     Threshold  Converged?
 Maximum Force            0.000108     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.029431     0.001800     NO 
 RMS     Displacement     0.005458     0.001200     NO 
 Predicted change in Energy=-2.474811D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar  9 17:34:42 2022, MaxMem=  1073741824 cpu:        14.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.905766   -1.233109    1.305033
      2          6           0       -2.391206   -1.769818   -0.015590
      3          6           0       -3.764428   -0.046379    0.879567
      4          1           0       -2.077293   -0.913264    1.930123
      5          1           0       -3.475686   -1.976779    1.850187
      6          6           0       -3.007820    0.533731   -0.339423
      7          1           0       -3.909803    0.679905    1.671403
      8          1           0       -4.742727   -0.379139    0.550938
      9          7           0       -2.098261   -0.537014   -0.808508
     10          1           0       -3.154873   -2.349248   -0.525487
     11          1           0       -1.495276   -2.370353    0.071231
     12          1           0       -2.262712   -0.719762   -1.787280
     13          6           0       -2.189557    1.752899    0.008155
     14          1           0       -3.697690    0.820500   -1.127495
     15          8           0       -0.969835    1.746326   -0.030540
     16          8           0       -2.797133    2.848652    0.365355
     17          1           0       -3.755707    2.785471    0.350095
     18          6           0        2.623638    1.371194   -1.246237
     19          6           0        3.985745    1.383879   -0.522304
     20          6           0        3.828746    0.412629    0.670807
     21          1           0        4.233615    2.379313   -0.171771
     22          1           0        4.775562    1.064778   -1.192705
     23          6           0        2.502468   -0.282575    0.361998
     24          1           0        3.764339    0.959306    1.607542
     25          1           0        4.654001   -0.287323    0.740641
     26          6           0        1.690996   -0.930653    1.453446
     27          7           0        1.680872    0.750337   -0.288696
     28          1           0        2.648118    0.748031   -2.132418
     29          1           0        2.264447    2.354328   -1.521533
     30          1           0        1.464086    1.452071    0.411350
     31          8           0        0.481464   -0.910100    1.415834
     32          8           0        2.309321   -1.570867    2.420654
     33          1           0        3.265482   -1.521086    2.359270
     34         29           0       -0.143371    0.026827   -0.739313
     35         17           0        0.547589   -1.533578   -2.243585
     36          1           0        2.666971   -1.065990   -0.377851
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515544   0.000000
     3  C    1.525336   2.378505   0.000000
     4  H    1.086005   2.148959   2.168314   0.000000
     5  H    1.083996   2.167960   2.179890   1.758681   0.000000
     6  C    2.415859   2.406537   1.547553   2.847897   3.363919
     7  H    2.191333   3.339644   1.084263   2.441970   2.697849
     8  H    2.161562   2.790089   1.084341   3.048276   2.417829
     9  N    2.367206   1.494772   2.422072   2.764436   3.322481
    10  H    2.158385   1.085781   2.765672   3.041916   2.426001
    11  H    2.192047   1.082067   3.347135   2.432557   2.691023
    12  H    3.199913   2.063496   3.133794   3.727051   4.035166
    13  C    3.333330   3.528563   2.544991   3.288615   4.354045
    14  H    3.280495   3.106925   2.187288   3.870485   4.091533
    15  O    3.795868   3.792596   3.442650   3.484836   4.865998
    16  O    4.189936   4.651899   3.095364   4.137473   5.094109
    17  H    4.217024   4.769303   2.880936   4.358234   5.000772
    18  C    6.623117   6.043932   6.880112   6.116107   7.615676
    19  C    7.594781   7.132185   8.004752   6.931932   8.520310
    20  C    6.961634   6.627369   7.609899   6.182651   7.775278
    21  H    8.136418   7.818436   8.423656   7.422033   9.082796
    22  H    8.397724   7.796351   8.857788   7.786290   9.305555
    23  C    5.571518   5.128597   6.292666   4.881699   6.389316
    24  H    7.027695   6.926284   7.630445   6.142901   7.816485
    25  H    7.639576   7.239104   8.423022   6.864181   8.377182
    26  C    4.609091   4.418895   5.556341   3.798358   5.286434
    27  N    5.245119   4.796623   5.625912   4.670603   6.213057
    28  H    6.825438   6.017916   7.129087   6.449314   7.796583
    29  H    6.898571   6.399340   6.919249   6.437530   7.942047
    30  H    5.206195   5.042433   5.459116   4.521377   6.182930
    31  O    3.404399   3.322698   4.365913   2.609931   4.121347
    32  O    5.343765   5.298096   6.448988   4.462672   5.827222
    33  H    6.267268   6.140028   7.333752   5.394335   6.775704
    34  Cu   3.660275   2.967234   3.967139   3.427786   4.671646
    35  Cl   4.960709   3.695442   5.528049   4.969370   5.756921
    36  H    5.823695   5.119742   6.632013   5.278078   6.597418
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208702   0.000000
     8  H    2.153133   1.752364   0.000000
     9  N    1.481159   3.303413   2.977620   0.000000
    10  H    2.892717   3.817331   2.749783   2.116772   0.000000
    11  H    3.300019   4.206490   3.839400   2.121005   1.763740
    12  H    2.054925   4.078537   3.425458   1.009176   2.245729
    13  C    1.508885   2.622396   3.370293   2.432894   4.247849
    14  H    1.085917   2.810443   2.312655   2.121973   3.271753
    15  O    2.391480   3.560517   4.369260   2.663122   4.668307
    16  O    2.428984   2.765368   3.773382   3.650905   5.285806
    17  H    2.470851   2.490585   3.321039   3.889524   5.243376
    18  C    5.765151   7.188627   7.781828   5.111672   6.910308
    19  C    7.047421   8.224816   8.969186   6.386460   8.057584
    20  C    6.911864   7.807546   8.608799   6.182201   7.604605
    21  H    7.474801   8.520595   9.418391   7.000218   8.779189
    22  H    7.848001   9.153513   9.783814   7.068436   8.659824
    23  C    5.614411   6.614992   7.248301   4.754106   6.088043
    24  H    7.059314   7.679492   8.676291   6.515086   7.960643
    25  H    7.781013   8.668367   9.399092   6.932189   8.175153
    26  C    5.238098   5.831839   6.520083   4.430559   5.423193
    27  N    4.693966   5.924745   6.575966   4.026080   5.748732
    28  H    5.937203   7.581558   7.943268   5.092366   6.771268
    29  H    5.701645   7.149818   7.801761   5.282185   7.244637
    30  H    4.626549   5.573389   6.472817   4.258501   6.054955
    31  O    4.164213   4.677249   5.321855   3.426641   4.366098
    32  O    6.349752   6.656190   7.392391   5.560856   6.256440
    33  H    7.131587   7.536726   8.288880   6.306580   7.087216
    34  Cu   2.936312   4.519300   4.794126   2.035756   3.841953
    35  Cl   4.532166   6.332060   6.093401   3.170664   4.162379
    36  H    5.896086   7.106444   7.499203   4.813805   5.963423
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601437   0.000000
    13  C    4.181771   3.056630   0.000000
    14  H    4.058215   2.206101   2.105596   0.000000
    15  O    4.151324   3.292302   1.220353   3.082476   0.000000
    16  O    5.386961   4.201549   1.302849   2.674510   2.170455
    17  H    5.636474   4.368531   1.906819   2.459217   2.997631
    18  C    5.718422   5.342401   4.988591   6.346381   3.812045
    19  C    6.669942   6.713322   6.209018   7.727795   4.993092
    20  C    6.037359   6.665611   6.201242   7.749032   5.029614
    21  H    7.445709   7.376748   6.456152   8.139343   5.243711
    22  H    7.260928   7.285287   7.101299   8.477023   5.901246
    23  C    4.519438   5.245710   5.126738   6.471269   4.040718
    24  H    6.411742   7.118246   6.215843   7.948684   5.071007
    25  H    6.526924   7.376877   7.178671   8.629481   6.029757
    26  C    3.759732   5.116502   4.934471   6.226213   4.055669
    27  N    4.467233   4.467528   4.009173   5.444027   2.843393
    28  H    5.634546   5.137100   5.384692   6.425294   4.301635
    29  H    6.244600   5.478670   4.747611   6.168871   3.612936
    30  H    4.846074   4.841473   3.688112   5.423178   2.491149
    31  O    2.801392   4.222164   4.025850   5.189299   3.354826
    32  O    4.542458   6.271729   6.091590   7.375106   5.269249
    33  H    5.349878   6.956790   6.782637   8.131809   5.858761
    34  Cu   2.868990   2.479363   2.779372   3.662484   2.035209
    35  Cl   3.198729   2.961133   4.833553   4.980937   4.237677
    36  H    4.384899   5.138885   5.628587   6.680548   4.610434
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960776   0.000000
    18  C    5.845072   6.726404   0.000000
    19  C    6.995779   7.915530   1.542587   0.000000
    20  C    7.066101   7.953438   2.458901   1.546443   0.000000
    21  H    7.066838   8.016644   2.182386   1.084068   2.177545
    22  H    7.934447   8.838754   2.174289   1.084008   2.189619
    23  C    6.155514   6.969778   2.309990   2.399827   1.528950
    24  H    6.940142   7.840099   3.100791   2.183008   1.086497
    25  H    8.092872   8.962019   3.289489   2.198752   1.084368
    26  C    5.967444   6.685323   3.668326   3.811367   2.643276
    27  N    4.988310   5.840053   1.480255   2.401746   2.376564
    28  H    6.348404   7.164008   1.083627   2.187696   3.060138
    29  H    5.424417   6.319109   1.082293   2.214294   3.320178
    30  H    4.484478   5.387760   2.024524   2.689818   2.596031
    31  O    5.097148   5.722470   4.108508   4.615051   3.675456
    32  O    7.059198   7.749160   4.711753   4.494654   3.050389
    33  H    7.734702   8.478226   4.666576   4.154644   2.628199
    34  Cu   4.028081   4.673960   3.117793   4.351813   4.232611
    35  Cl   6.098989   6.625687   3.707072   4.826518   4.800770
    36  H    6.762633   7.524258   2.587633   2.786017   2.153072
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750433   0.000000
    23  C    3.219849   3.065847   0.000000
    24  H    2.324348   2.979106   2.164709   0.000000
    25  H    2.849591   2.362368   2.184603   1.759857   0.000000
    26  C    4.479076   4.527517   1.506569   2.809705   3.114702
    27  N    3.030467   3.239322   1.471506   2.824929   3.312970
    28  H    3.003168   2.347213   2.702864   3.908693   3.653764
    29  H    2.387489   2.841964   3.249246   3.739903   4.219682
    30  H    2.978271   3.699845   2.022293   2.639101   3.648216
    31  O    5.236351   5.398508   2.364067   3.782684   4.272447
    32  O    5.101716   5.107380   2.436199   3.029852   3.157127
    33  H    4.749376   4.645811   2.470870   2.639375   2.463761
    34  Cu   5.001429   5.047653   2.882547   4.652681   5.030281
    35  Cl   5.761069   5.072628   3.489358   5.602957   5.226985
    36  H    3.790377   3.106496   1.090036   3.041024   2.409489
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420928   0.000000
    28  H    4.073388   2.082037   0.000000
    29  H    4.468831   2.105524   1.760844   0.000000
    30  H    2.610523   1.014639   2.892812   2.278307   0.000000
    31  O    1.210291   2.664780   4.475922   4.739583   2.748525
    32  O    1.314417   3.622640   5.120794   5.563273   3.726913
    33  H    1.910009   3.831720   5.070039   5.575082   3.984857
    34  Cu   3.014940   2.013550   3.202075   3.438999   2.437061
    35  Cl   3.916495   3.212816   3.103276   4.311006   4.099116
    36  H    2.079541   2.068668   2.523794   3.628858   2.900070
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.187999   0.000000
    33  H    3.002355   0.959421   0.000000
    34  Cu   2.431647   4.307403   4.859787   0.000000
    35  Cl   3.712740   4.986001   5.345406   2.274890   0.000000
    36  H    2.831616   2.866085   2.838513   3.036927   2.862059
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.89D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.881428   -1.692828    0.839447
      2          6           0       -2.334777   -1.748064   -0.572996
      3          6           0       -3.762749   -0.448097    0.815625
      4          1           0       -2.070198   -1.585015    1.553372
      5          1           0       -3.440729   -2.586195    1.092674
      6          6           0       -3.003065    0.519633   -0.123151
      7          1           0       -3.937373   -0.030813    1.801022
      8          1           0       -4.727717   -0.669851    0.373519
      9          7           0       -2.060773   -0.316062   -0.902594
     10          1           0       -3.076514   -2.137795   -1.263544
     11          1           0       -1.425709   -2.326574   -0.671950
     12          1           0       -2.206503   -0.164364   -1.889603
     13          6           0       -2.220127    1.567464    0.629042
     14          1           0       -3.688298    1.040466   -0.785271
     15          8           0       -1.000179    1.596556    0.617027
     16          8           0       -2.859554    2.469635    1.317980
     17          1           0       -3.815965    2.397617    1.261579
     18          6           0        2.618643    1.714990   -0.575359
     19          6           0        3.969408    1.510106    0.140904
     20          6           0        3.819077    0.193409    0.937896
     21          1           0        4.187641    2.335649    0.808778
     22          1           0        4.776447    1.447800   -0.580122
     23          6           0        2.514892   -0.382908    0.385949
     24          1           0        3.727705    0.394518    2.001701
     25          1           0        4.660188   -0.474412    0.788221
     26          6           0        1.703883   -1.373095    1.180647
     27          7           0        1.677662    0.792778    0.099352
     28          1           0        2.671252    1.424183   -1.617909
     29          1           0        2.239421    2.726852   -0.514665
     30          1           0        1.433588    1.216277    0.988491
     31          8           0        0.494882   -1.363337    1.125633
     32          8           0        2.323694   -2.288157    1.892115
     33          1           0        3.279131   -2.203210    1.871760
     34         29           0       -0.121537    0.228023   -0.606565
     35         17           0        0.629259   -0.727354   -2.529762
     36          1           0        2.709288   -0.871046   -0.569095
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5133647      0.2434770      0.2353142
 Leave Link  202 at Wed Mar  9 17:34:42 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.5288094559 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2499
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       7.36%
 GePol: Cavity surface area                          =    331.864 Ang**2
 GePol: Cavity volume                                =    367.824 Ang**3
 Leave Link  301 at Wed Mar  9 17:34:42 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.92D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.67D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Wed Mar  9 17:34:46 2022, MaxMem=  1073741824 cpu:        11.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar  9 17:34:47 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001080    0.000017   -0.000407 Ang=  -0.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84872312556    
 Leave Link  401 at Wed Mar  9 17:35:26 2022, MaxMem=  1073741824 cpu:       117.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18735003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for    612.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   1911    893.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2474.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.54D-12 for   2163   2126.
 E= -2902.32431073318    
 DIIS: error= 5.29D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32431073318     IErMin= 1 ErrMin= 5.29D-04
 ErrMax= 5.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-04 BMatP= 5.61D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.29D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=6.55D-03              OVMax= 1.29D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  9.99D-01
 E= -2902.32439652554     Delta-E=       -0.000085792361 Rises=F Damp=F
 DIIS: error= 2.44D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32439652554     IErMin= 2 ErrMin= 2.44D-05
 ErrMax= 2.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-06 BMatP= 5.61D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-01 0.105D+01
 Coeff:     -0.458D-01 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.61D-05 MaxDP=3.22D-03 DE=-8.58D-05 OVMax= 4.71D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  9.99D-01  1.08D+00
 E= -2902.32439988136     Delta-E=       -0.000003355822 Rises=F Damp=F
 DIIS: error= 8.84D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32439988136     IErMin= 3 ErrMin= 8.84D-06
 ErrMax= 8.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-07 BMatP= 6.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-01 0.700D-01 0.940D+00
 Coeff:     -0.104D-01 0.700D-01 0.940D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.94D-06 MaxDP=1.14D-03 DE=-3.36D-06 OVMax= 1.77D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.20D-06    CP:  9.99D-01  1.07D+00  1.17D+00
 E= -2902.32440004479     Delta-E=       -0.000000163432 Rises=F Damp=F
 DIIS: error= 9.58D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32440004479     IErMin= 3 ErrMin= 8.84D-06
 ErrMax= 9.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-07 BMatP= 6.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.613D-03-0.111D+00 0.529D+00 0.581D+00
 Coeff:      0.613D-03-0.111D+00 0.529D+00 0.581D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=1.21D-04 DE=-1.63D-07 OVMax= 7.59D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  9.99D-01  1.07D+00  1.24D+00  7.91D-01
 E= -2902.32440017572     Delta-E=       -0.000000130925 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32440017572     IErMin= 5 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 6.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.703D-03-0.429D-01 0.141D+00 0.201D+00 0.700D+00
 Coeff:      0.703D-03-0.429D-01 0.141D+00 0.201D+00 0.700D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.60D-07 MaxDP=1.14D-04 DE=-1.31D-07 OVMax= 3.85D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.24D-07    CP:  9.99D-01  1.07D+00  1.27D+00  8.20D-01  1.04D+00
 E= -2902.32440018683     Delta-E=       -0.000000011118 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32440018683     IErMin= 6 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-09 BMatP= 2.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04 0.199D-01-0.115D+00-0.113D+00 0.207D+00 0.100D+01
 Coeff:      0.300D-04 0.199D-01-0.115D+00-0.113D+00 0.207D+00 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.63D-07 MaxDP=5.59D-05 DE=-1.11D-08 OVMax= 5.79D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.98D-07    CP:  9.99D-01  1.07D+00  1.28D+00  8.78D-01  1.38D+00
                    CP:  1.43D+00
 E= -2902.32440019624     Delta-E=       -0.000000009410 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32440019624     IErMin= 7 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 6.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03 0.148D-01-0.623D-01-0.735D-01-0.749D-01 0.306D+00
 Coeff-Com:  0.890D+00
 Coeff:     -0.133D-03 0.148D-01-0.623D-01-0.735D-01-0.749D-01 0.306D+00
 Coeff:      0.890D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.12D-07 MaxDP=3.63D-05 DE=-9.41D-09 OVMax= 4.65D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.61D-07    CP:  9.99D-01  1.07D+00  1.27D+00  8.92D-01  1.48D+00
                    CP:  1.89D+00  1.36D+00
 E= -2902.32440020163     Delta-E=       -0.000000005388 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32440020163     IErMin= 8 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 3.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-04-0.674D-02 0.476D-01 0.431D-01-0.152D+00-0.507D+00
 Coeff-Com:  0.303D+00 0.127D+01
 Coeff:     -0.677D-04-0.674D-02 0.476D-01 0.431D-01-0.152D+00-0.507D+00
 Coeff:      0.303D+00 0.127D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.24D-07 MaxDP=9.92D-05 DE=-5.39D-09 OVMax= 7.12D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  9.99D-01  1.07D+00  1.26D+00  8.92D-01  1.65D+00
                    CP:  2.34D+00  2.45D+00  1.64D+00
 E= -2902.32440020826     Delta-E=       -0.000000006624 Rises=F Damp=F
 DIIS: error= 9.76D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32440020826     IErMin= 9 ErrMin= 9.76D-07
 ErrMax= 9.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.951D-04-0.201D-01 0.963D-01 0.105D+00-0.294D-01-0.671D+00
 Coeff-Com: -0.680D+00 0.876D+00 0.132D+01
 Coeff:      0.951D-04-0.201D-01 0.963D-01 0.105D+00-0.294D-01-0.671D+00
 Coeff:     -0.680D+00 0.876D+00 0.132D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=8.14D-05 DE=-6.62D-09 OVMax= 1.06D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  9.99D-01  1.07D+00  1.26D+00  9.08D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2902.32440021458     Delta-E=       -0.000000006321 Rises=F Damp=F
 DIIS: error= 5.24D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32440021458     IErMin=10 ErrMin= 5.24D-07
 ErrMax= 5.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-10 BMatP= 1.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-03-0.921D-02 0.333D-01 0.421D-01 0.801D-01-0.121D+00
 Coeff-Com: -0.642D+00-0.234D+00 0.882D+00 0.968D+00
 Coeff:      0.109D-03-0.921D-02 0.333D-01 0.421D-01 0.801D-01-0.121D+00
 Coeff:     -0.642D+00-0.234D+00 0.882D+00 0.968D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.04D-07 MaxDP=1.10D-04 DE=-6.32D-09 OVMax= 7.73D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.51D-07    CP:  9.99D-01  1.07D+00  1.25D+00  9.02D-01  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00  2.48D+00
 E= -2902.32440021652     Delta-E=       -0.000000001944 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32440021652     IErMin=11 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-11 BMatP= 6.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.787D-05 0.215D-02-0.131D-01-0.128D-01 0.269D-01 0.121D+00
 Coeff-Com:  0.239D-02-0.273D+00-0.910D-01 0.255D+00 0.982D+00
 Coeff:      0.787D-05 0.215D-02-0.131D-01-0.128D-01 0.269D-01 0.121D+00
 Coeff:      0.239D-02-0.273D+00-0.910D-01 0.255D+00 0.982D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=1.78D-05 DE=-1.94D-09 OVMax= 2.14D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.46D-08    CP:  9.99D-01  1.07D+00  1.24D+00  9.07D-01  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  2.93D+00
                    CP:  1.24D+00
 E= -2902.32440021671     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 5.92D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32440021671     IErMin=12 ErrMin= 5.92D-08
 ErrMax= 5.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 6.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.732D-05 0.180D-02-0.865D-02-0.945D-02 0.308D-02 0.608D-01
 Coeff-Com:  0.662D-01-0.929D-01-0.121D+00 0.692D-02 0.419D+00 0.674D+00
 Coeff:     -0.732D-05 0.180D-02-0.865D-02-0.945D-02 0.308D-02 0.608D-01
 Coeff:      0.662D-01-0.929D-01-0.121D+00 0.692D-02 0.419D+00 0.674D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.84D-08 MaxDP=2.20D-06 DE=-1.87D-10 OVMax= 1.98D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  9.99D-01  1.07D+00  1.25D+00  9.07D-01  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  2.98D+00
                    CP:  1.25D+00  9.49D-01
 E= -2902.32440021658     Delta-E=        0.000000000128 Rises=F Damp=F
 DIIS: error= 4.97D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2902.32440021671     IErMin=13 ErrMin= 4.97D-08
 ErrMax= 4.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 1.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-05 0.277D-03-0.828D-03-0.119D-02-0.374D-02 0.144D-03
 Coeff-Com:  0.251D-01 0.127D-01-0.268D-01-0.436D-01-0.130D-01 0.231D+00
 Coeff-Com:  0.820D+00
 Coeff:     -0.390D-05 0.277D-03-0.828D-03-0.119D-02-0.374D-02 0.144D-03
 Coeff:      0.251D-01 0.127D-01-0.268D-01-0.436D-01-0.130D-01 0.231D+00
 Coeff:      0.820D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=1.72D-06 DE= 1.28D-10 OVMax= 1.63D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.69D-09    CP:  9.99D-01  1.07D+00  1.25D+00  9.07D-01  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  2.99D+00
                    CP:  1.26D+00  9.84D-01  1.34D+00
 E= -2902.32440021676     Delta-E=       -0.000000000185 Rises=F Damp=F
 DIIS: error= 4.63D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32440021676     IErMin=14 ErrMin= 4.63D-08
 ErrMax= 4.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 5.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-05-0.915D-03 0.447D-02 0.483D-02-0.219D-02-0.326D-01
 Coeff-Com: -0.303D-01 0.507D-01 0.617D-01-0.132D-01-0.229D+00-0.321D+00
 Coeff-Com:  0.177D+00 0.133D+01
 Coeff:      0.312D-05-0.915D-03 0.447D-02 0.483D-02-0.219D-02-0.326D-01
 Coeff:     -0.303D-01 0.507D-01 0.617D-01-0.132D-01-0.229D+00-0.321D+00
 Coeff:      0.177D+00 0.133D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.25D-06 DE=-1.85D-10 OVMax= 2.81D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.10D-09    CP:  9.99D-01  1.07D+00  1.25D+00  9.08D-01  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  3.00D+00
                    CP:  1.27D+00  1.03D+00  1.83D+00  2.30D+00
 E= -2902.32440021669     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 3.43D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2902.32440021676     IErMin=15 ErrMin= 3.43D-08
 ErrMax= 3.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 3.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.446D-05-0.401D-03 0.138D-02 0.182D-02 0.410D-02-0.359D-02
 Coeff-Com: -0.310D-01-0.875D-02 0.380D-01 0.448D-01-0.201D-01-0.292D+00
 Coeff-Com: -0.823D+00 0.191D+00 0.190D+01
 Coeff:      0.446D-05-0.401D-03 0.138D-02 0.182D-02 0.410D-02-0.359D-02
 Coeff:     -0.310D-01-0.875D-02 0.380D-01 0.448D-01-0.201D-01-0.292D+00
 Coeff:     -0.823D+00 0.191D+00 0.190D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.92D-08 MaxDP=5.08D-06 DE= 7.64D-11 OVMax= 5.12D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  9.99D-01  1.07D+00  1.25D+00  9.10D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  3.00D+00
                    CP:  1.28D+00  1.15D+00  2.74D+00  3.00D+00  2.50D+00
 E= -2902.32440021684     Delta-E=       -0.000000000147 Rises=F Damp=F
 DIIS: error= 1.80D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32440021684     IErMin=16 ErrMin= 1.80D-08
 ErrMax= 1.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-13 BMatP= 2.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.713D-06 0.528D-03-0.279D-02-0.286D-02 0.318D-02 0.224D-01
 Coeff-Com:  0.887D-02-0.391D-01-0.304D-01 0.289D-01 0.155D+00 0.124D+00
 Coeff-Com: -0.408D+00-0.882D+00 0.664D+00 0.136D+01
 Coeff:     -0.713D-06 0.528D-03-0.279D-02-0.286D-02 0.318D-02 0.224D-01
 Coeff:      0.887D-02-0.391D-01-0.304D-01 0.289D-01 0.155D+00 0.124D+00
 Coeff:     -0.408D+00-0.882D+00 0.664D+00 0.136D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=4.10D-06 DE=-1.47D-10 OVMax= 4.42D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  9.99D-01  1.07D+00  1.25D+00  9.11D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  3.00D+00
                    CP:  1.28D+00  1.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00
 E= -2902.32440021669     Delta-E=        0.000000000142 Rises=F Damp=F
 DIIS: error= 4.56D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2902.32440021684     IErMin=17 ErrMin= 4.56D-09
 ErrMax= 4.56D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 7.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05 0.287D-03-0.140D-02-0.149D-02 0.651D-03 0.100D-01
 Coeff-Com:  0.837D-02-0.142D-01-0.199D-01 0.589D-02 0.682D-01 0.989D-01
 Coeff-Com: -0.406D-01-0.399D+00-0.243D-01 0.561D+00 0.747D+00
 Coeff:     -0.101D-05 0.287D-03-0.140D-02-0.149D-02 0.651D-03 0.100D-01
 Coeff:      0.837D-02-0.142D-01-0.199D-01 0.589D-02 0.682D-01 0.989D-01
 Coeff:     -0.406D-01-0.399D+00-0.243D-01 0.561D+00 0.747D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.01D-09 MaxDP=1.09D-06 DE= 1.42D-10 OVMax= 8.34D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.04D-09    CP:  9.99D-01  1.07D+00  1.25D+00  9.11D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  3.00D+00
                    CP:  1.29D+00  1.22D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00  1.22D+00
 E= -2902.32440021667     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 3.00D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2902.32440021684     IErMin=18 ErrMin= 3.00D-09
 ErrMax= 3.00D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-14 BMatP= 1.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-08-0.692D-04 0.381D-03 0.390D-03-0.623D-03-0.324D-02
 Coeff-Com: -0.828D-03 0.709D-02 0.242D-02-0.469D-02-0.236D-01-0.102D-01
 Coeff-Com:  0.807D-01 0.128D+00-0.146D+00-0.205D+00 0.119D+00 0.106D+01
 Coeff:     -0.590D-08-0.692D-04 0.381D-03 0.390D-03-0.623D-03-0.324D-02
 Coeff:     -0.828D-03 0.709D-02 0.242D-02-0.469D-02-0.236D-01-0.102D-01
 Coeff:      0.807D-01 0.128D+00-0.146D+00-0.205D+00 0.119D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.05D-09 MaxDP=3.10D-07 DE= 2.82D-11 OVMax= 2.29D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32440022     A.U. after   18 cycles
            NFock= 18  Conv=0.20D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892821848936D+03 PE=-1.122595447618D+04 EE= 3.249279417570D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Mar  9 17:57:42 2022, MaxMem=  1073741824 cpu:      4515.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.79066568D+02


 **** Warning!!: The largest beta MO coefficient is  0.80032194D+02

 Leave Link  801 at Wed Mar  9 17:57:43 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Wed Mar  9 17:57:45 2022, MaxMem=  1073741824 cpu:         6.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar  9 17:57:45 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     242
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar  9 18:38:06 2022, MaxMem=  1073741824 cpu:      8448.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.65D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.07D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.19D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.94D-03 4.85D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.74D-05 6.94D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.70D-07 4.18D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.39D-09 3.15D-06.
     40 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.61D-11 3.26D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.89D-13 2.28D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 7.02D-15 3.98D-09.
      2 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 6.94D-15 5.99D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   804 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar  9 21:13:14 2022, MaxMem=  1073741824 cpu:     35931.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     242
 Leave Link  701 at Wed Mar  9 21:13:54 2022, MaxMem=  1073741824 cpu:       157.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar  9 21:13:54 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar  9 21:38:49 2022, MaxMem=  1073741824 cpu:      5980.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62207364D+00 1.63464455D+00 1.93113855D+00
 Polarizability= 2.28988022D+02-4.83918537D-01 1.94950373D+02
                -4.06570510D+00 3.06380341D+00 1.89593547D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006820    0.000008861    0.000002774
      2        6          -0.000001341    0.000000135    0.000002697
      3        6          -0.000004943   -0.000004169    0.000010627
      4        1           0.000002598    0.000007030   -0.000001154
      5        1           0.000000743    0.000002022    0.000005480
      6        6           0.000003270    0.000001673    0.000008693
      7        1           0.000005218    0.000005343   -0.000000104
      8        1          -0.000001965    0.000000431    0.000005916
      9        7          -0.000007905   -0.000000354    0.000009297
     10        1          -0.000000586    0.000000528    0.000007354
     11        1          -0.000000177   -0.000000515    0.000001512
     12        1          -0.000003466    0.000000870    0.000006201
     13        6          -0.000006423    0.000003237   -0.000019028
     14        1           0.000002825    0.000003927    0.000009477
     15        8           0.000001802    0.000011679   -0.000010258
     16        8           0.000003456    0.000001302   -0.000000237
     17        1          -0.000002024   -0.000003829    0.000005247
     18        6          -0.000003852   -0.000001347   -0.000001798
     19        6           0.000002666    0.000002510   -0.000005175
     20        6          -0.000000889    0.000000378   -0.000007125
     21        1          -0.000000158   -0.000000841   -0.000005747
     22        1          -0.000001290   -0.000003134   -0.000006165
     23        6          -0.000005113    0.000008706   -0.000005035
     24        1          -0.000000260   -0.000005464   -0.000004260
     25        1           0.000000939   -0.000002861   -0.000004706
     26        6          -0.000002554   -0.000000457   -0.000001314
     27        7           0.000000748   -0.000004566   -0.000001496
     28        1          -0.000002546    0.000000845   -0.000002414
     29        1          -0.000000444   -0.000006358   -0.000003854
     30        1           0.000005175    0.000002872    0.000003111
     31        8           0.000002886    0.000005386    0.000003659
     32        8           0.000006815    0.000001330   -0.000005078
     33        1           0.000001932   -0.000005176   -0.000001651
     34       29          -0.000001740   -0.000018590    0.000018839
     35       17           0.000000454   -0.000000145   -0.000008105
     36        1          -0.000000670   -0.000011256   -0.000006178
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019028 RMS     0.000005529
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar  9 21:38:50 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000021357 RMS     0.000004668
 Search for a local minimum.
 Step number   8 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46684D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.72D-06 DEPred=-2.47D-06 R= 6.96D-01
 TightC=F SS=  1.41D+00  RLast= 1.96D-02 DXNew= 1.8716D+00 5.8946D-02
 Trust test= 6.96D-01 RLast= 1.96D-02 DXMaxT set to 1.11D+00
 ITU=  1  1  1  0  1  1  1  0
     Eigenvalues ---    0.00060   0.00105   0.00325   0.00402   0.00491
     Eigenvalues ---    0.00573   0.00633   0.00968   0.01294   0.01369
     Eigenvalues ---    0.01435   0.01762   0.01816   0.01888   0.01983
     Eigenvalues ---    0.02543   0.02924   0.03361   0.03556   0.03726
     Eigenvalues ---    0.03758   0.04168   0.04208   0.04249   0.04314
     Eigenvalues ---    0.04414   0.04499   0.04510   0.04605   0.04619
     Eigenvalues ---    0.04805   0.04908   0.05018   0.05254   0.05448
     Eigenvalues ---    0.05498   0.05687   0.05808   0.06241   0.06443
     Eigenvalues ---    0.06502   0.06527   0.06552   0.06741   0.07026
     Eigenvalues ---    0.07170   0.07275   0.07564   0.08317   0.08782
     Eigenvalues ---    0.09088   0.09650   0.09700   0.10302   0.10449
     Eigenvalues ---    0.10775   0.12173   0.15520   0.16983   0.17359
     Eigenvalues ---    0.17741   0.19189   0.21316   0.22290   0.23506
     Eigenvalues ---    0.23792   0.24376   0.24895   0.25122   0.25531
     Eigenvalues ---    0.25832   0.25936   0.28613   0.30002   0.30189
     Eigenvalues ---    0.31152   0.32072   0.32324   0.34343   0.35455
     Eigenvalues ---    0.35711   0.35838   0.35885   0.36018   0.36031
     Eigenvalues ---    0.36240   0.36492   0.36522   0.36709   0.36718
     Eigenvalues ---    0.36828   0.37251   0.37271   0.41370   0.45599
     Eigenvalues ---    0.47530   0.50970   0.53031   0.55432   0.56057
     Eigenvalues ---    0.81562   0.91050
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-2.81705060D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.99D-06 SmlDif=  1.00D-05
 RMS Error=  0.4493949183D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.86637    0.44234   -0.32980    0.04662   -0.02552
 Iteration  1 RMS(Cart)=  0.00186361 RMS(Int)=  0.00000142
 Iteration  2 RMS(Cart)=  0.00000161 RMS(Int)=  0.00000109
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000109
 ITry= 1 IFail=0 DXMaxC= 7.27D-03 DCOld= 1.00D+10 DXMaxT= 1.11D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86396   0.00000   0.00001  -0.00002  -0.00001   2.86395
    R2        2.88247   0.00000   0.00000  -0.00001   0.00000   2.88246
    R3        2.05225   0.00000  -0.00001   0.00000  -0.00001   2.05225
    R4        2.04846   0.00000   0.00000   0.00000   0.00000   2.04846
    R5        2.82471  -0.00001  -0.00001  -0.00002  -0.00003   2.82468
    R6        2.05183   0.00000   0.00000   0.00001   0.00000   2.05183
    R7        2.04481   0.00000   0.00001  -0.00001   0.00000   2.04482
    R8        2.92445   0.00000   0.00001   0.00001   0.00002   2.92447
    R9        2.04896   0.00000   0.00000  -0.00001  -0.00001   2.04895
   R10        2.04911   0.00000   0.00001   0.00000   0.00000   2.04911
   R11        2.79898  -0.00001  -0.00002   0.00002   0.00000   2.79898
   R12        2.85138  -0.00001   0.00002  -0.00001   0.00001   2.85139
   R13        2.05208  -0.00001  -0.00001   0.00000  -0.00001   2.05208
   R14        1.90707   0.00000  -0.00001   0.00001   0.00000   1.90706
   R15        3.84702   0.00000  -0.00016   0.00002  -0.00014   3.84688
   R16        2.30613   0.00000   0.00001   0.00000   0.00001   2.30614
   R17        2.46203   0.00000   0.00001  -0.00001   0.00001   2.46203
   R18        3.84599   0.00001   0.00016   0.00005   0.00021   3.84620
   R19        1.81560   0.00000   0.00000   0.00000   0.00000   1.81560
   R20        2.91507   0.00000  -0.00005  -0.00002  -0.00006   2.91500
   R21        2.79728   0.00000  -0.00003  -0.00001  -0.00004   2.79723
   R22        2.04776   0.00000   0.00000   0.00001   0.00001   2.04776
   R23        2.04524   0.00000  -0.00001   0.00000   0.00000   2.04523
   R24        2.92235   0.00000   0.00004   0.00001   0.00005   2.92240
   R25        2.04859   0.00000   0.00001   0.00000   0.00001   2.04860
   R26        2.04848   0.00000   0.00000   0.00000   0.00000   2.04847
   R27        2.88930   0.00000   0.00005  -0.00001   0.00005   2.88934
   R28        2.05318   0.00000  -0.00001   0.00000  -0.00001   2.05317
   R29        2.04916   0.00000   0.00001  -0.00001   0.00000   2.04916
   R30        2.84700   0.00000   0.00001  -0.00005  -0.00004   2.84697
   R31        2.78074   0.00000   0.00000  -0.00002  -0.00002   2.78072
   R32        2.05987   0.00001   0.00002  -0.00002   0.00000   2.05987
   R33        2.28712   0.00000   0.00002  -0.00001   0.00001   2.28713
   R34        2.48389   0.00000  -0.00001   0.00000  -0.00001   2.48388
   R35        1.91739   0.00001   0.00001   0.00000   0.00001   1.91740
   R36        3.80506   0.00000  -0.00011   0.00004  -0.00007   3.80499
   R37        1.81304   0.00000   0.00000   0.00000   0.00000   1.81304
   R38        4.29892   0.00001   0.00013  -0.00008   0.00005   4.29897
    A1        1.79629   0.00001   0.00001  -0.00003  -0.00003   1.79627
    A2        1.92501   0.00000  -0.00001  -0.00003  -0.00004   1.92496
    A3        1.95388   0.00000   0.00000   0.00002   0.00002   1.95390
    A4        1.93998   0.00000  -0.00001   0.00000  -0.00001   1.93997
    A5        1.95850   0.00000   0.00000   0.00001   0.00001   1.95851
    A6        1.88985   0.00000   0.00001   0.00002   0.00003   1.88988
    A7        1.80977  -0.00001  -0.00001  -0.00006  -0.00007   1.80969
    A8        1.93842   0.00000   0.00001   0.00001   0.00002   1.93844
    A9        1.99078   0.00000  -0.00001   0.00001   0.00000   1.99078
   A10        1.90589   0.00001   0.00001   0.00002   0.00003   1.90591
   A11        1.91561   0.00000   0.00001   0.00000   0.00001   1.91561
   A12        1.90060   0.00000   0.00000   0.00002   0.00002   1.90062
   A13        1.80918  -0.00001  -0.00002  -0.00002  -0.00004   1.80914
   A14        1.97460   0.00000   0.00002   0.00001   0.00003   1.97463
   A15        1.93228   0.00000   0.00001   0.00000   0.00001   1.93229
   A16        1.97111   0.00000  -0.00002  -0.00002  -0.00004   1.97107
   A17        1.89379   0.00001   0.00000   0.00001   0.00001   1.89380
   A18        1.88170   0.00000   0.00000   0.00001   0.00002   1.88172
   A19        1.85324   0.00000  -0.00002  -0.00001  -0.00002   1.85322
   A20        1.96770   0.00000  -0.00002   0.00006   0.00005   1.96775
   A21        1.93910   0.00000   0.00002  -0.00002  -0.00001   1.93910
   A22        1.90080   0.00000   0.00001   0.00002   0.00003   1.90082
   A23        1.92964   0.00000   0.00001  -0.00002  -0.00001   1.92963
   A24        1.87372   0.00000   0.00000  -0.00003  -0.00004   1.87369
   A25        1.88375   0.00001   0.00004  -0.00005  -0.00001   1.88374
   A26        1.91048   0.00000   0.00000   0.00005   0.00004   1.91053
   A27        1.98078  -0.00001  -0.00013   0.00004  -0.00008   1.98070
   A28        1.91559   0.00000   0.00005  -0.00003   0.00003   1.91561
   A29        1.95919   0.00000   0.00001   0.00000   0.00001   1.95920
   A30        1.81275   0.00000   0.00003  -0.00001   0.00002   1.81277
   A31        2.12982   0.00000   0.00004  -0.00001   0.00003   2.12985
   A32        2.08268  -0.00001  -0.00004   0.00002  -0.00002   2.08265
   A33        2.07068   0.00001   0.00000  -0.00001  -0.00001   2.07068
   A34        2.00586   0.00000  -0.00013   0.00004  -0.00009   2.00577
   A35        1.98845  -0.00001  -0.00001   0.00001   0.00000   1.98845
   A36        1.83615   0.00000  -0.00005  -0.00003  -0.00009   1.83606
   A37        1.94827   0.00000   0.00002   0.00000   0.00002   1.94829
   A38        1.98772   0.00000   0.00002  -0.00002   0.00000   1.98773
   A39        1.87779   0.00000  -0.00001   0.00001  -0.00001   1.87779
   A40        1.91152   0.00000   0.00004   0.00003   0.00007   1.91159
   A41        1.89849   0.00000  -0.00001   0.00001   0.00000   1.89849
   A42        1.84135   0.00000  -0.00001   0.00000  -0.00001   1.84134
   A43        1.94034   0.00000  -0.00005  -0.00003  -0.00008   1.94026
   A44        1.92912   0.00000   0.00003   0.00003   0.00006   1.92918
   A45        1.92884   0.00000  -0.00002  -0.00003  -0.00005   1.92879
   A46        1.94575   0.00000   0.00003   0.00005   0.00008   1.94584
   A47        1.87935   0.00000   0.00002  -0.00001   0.00000   1.87935
   A48        1.79037   0.00000   0.00005   0.00003   0.00008   1.79045
   A49        1.93391   0.00000   0.00004  -0.00003   0.00001   1.93391
   A50        1.95825   0.00000  -0.00002   0.00003   0.00001   1.95826
   A51        1.92996  -0.00001   0.00001  -0.00001  -0.00001   1.92996
   A52        1.96024   0.00000  -0.00006  -0.00002  -0.00007   1.96016
   A53        1.89059   0.00000  -0.00002   0.00000  -0.00002   1.89057
   A54        2.11355  -0.00001   0.00001  -0.00014  -0.00013   2.11342
   A55        1.82810   0.00000   0.00002   0.00005   0.00007   1.82817
   A56        1.91025   0.00000   0.00001   0.00004   0.00005   1.91030
   A57        1.89819   0.00001  -0.00007   0.00000  -0.00007   1.89812
   A58        1.83780   0.00000   0.00001   0.00006   0.00006   1.83786
   A59        1.86358   0.00000   0.00002   0.00001   0.00003   1.86360
   A60        2.10420   0.00000  -0.00005   0.00005   0.00001   2.10421
   A61        2.08201   0.00000   0.00009  -0.00010  -0.00001   2.08200
   A62        2.09585   0.00000  -0.00005   0.00005   0.00000   2.09586
   A63        1.79759   0.00000  -0.00004  -0.00001  -0.00004   1.79755
   A64        1.86744  -0.00001  -0.00003   0.00000  -0.00003   1.86740
   A65        2.19316   0.00001   0.00011   0.00009   0.00020   2.19336
   A66        1.87514   0.00000  -0.00002   0.00000  -0.00001   1.87513
   A67        1.93112  -0.00001  -0.00011   0.00009  -0.00002   1.93110
   A68        1.78170   0.00000   0.00007  -0.00019  -0.00011   1.78159
   A69        1.97846   0.00001   0.00009  -0.00010  -0.00002   1.97845
   A70        1.42618   0.00000   0.00004  -0.00001   0.00003   1.42622
   A71        1.65009   0.00000   0.00001   0.00017   0.00020   1.65029
   A72        1.55718   0.00001   0.00034  -0.00022   0.00011   1.55730
   A73        2.77387  -0.00001  -0.00180   0.00001  -0.00179   2.77207
   A74        1.69035   0.00000   0.00007   0.00010   0.00018   1.69053
   A75        2.98336   0.00001   0.00038  -0.00023   0.00015   2.98351
   A76        2.99658  -0.00002  -0.00090  -0.00013  -0.00104   2.99554
    D1        0.68690   0.00000  -0.00003   0.00026   0.00022   0.68712
    D2       -1.35800   0.00000  -0.00004   0.00026   0.00022  -1.35778
    D3        2.76956   0.00000  -0.00004   0.00022   0.00018   2.76974
    D4       -1.38406   0.00000  -0.00002   0.00029   0.00027  -1.38379
    D5        2.85423   0.00000  -0.00003   0.00030   0.00027   2.85449
    D6        0.69861   0.00000  -0.00003   0.00025   0.00023   0.69883
    D7        2.79362   0.00000  -0.00003   0.00026   0.00024   2.79386
    D8        0.74873   0.00000  -0.00003   0.00027   0.00024   0.74896
    D9       -1.40690   0.00000  -0.00003   0.00022   0.00020  -1.40670
   D10       -0.61712   0.00000  -0.00006  -0.00006  -0.00012  -0.61724
   D11       -2.75830   0.00000  -0.00003  -0.00003  -0.00007  -2.75836
   D12        1.41049   0.00000  -0.00006  -0.00006  -0.00012   1.41037
   D13        1.44334   0.00000  -0.00008  -0.00011  -0.00019   1.44315
   D14       -0.69784   0.00000  -0.00005  -0.00008  -0.00013  -0.69797
   D15       -2.81224   0.00000  -0.00008  -0.00011  -0.00019  -2.81242
   D16       -2.72068   0.00000  -0.00007  -0.00007  -0.00014  -2.72082
   D17        1.42133   0.00000  -0.00004  -0.00004  -0.00008   1.42124
   D18       -0.69307   0.00000  -0.00007  -0.00007  -0.00014  -0.69321
   D19       -0.49520   0.00000   0.00011  -0.00035  -0.00025  -0.49545
   D20       -2.57939   0.00000   0.00002  -0.00032  -0.00030  -2.57969
   D21        1.68776   0.00000   0.00007  -0.00036  -0.00030   1.68746
   D22        1.57231   0.00000   0.00012  -0.00037  -0.00025   1.57206
   D23       -0.51188   0.00000   0.00003  -0.00033  -0.00030  -0.51219
   D24       -2.52792   0.00000   0.00007  -0.00038  -0.00030  -2.52822
   D25       -2.62863   0.00000   0.00013  -0.00033  -0.00021  -2.62884
   D26        1.57036   0.00000   0.00004  -0.00030  -0.00026   1.57011
   D27       -0.44567   0.00000   0.00008  -0.00034  -0.00026  -0.44593
   D28        0.32084   0.00000   0.00012  -0.00016  -0.00004   0.32081
   D29       -1.75917   0.00000   0.00013  -0.00021  -0.00008  -1.75925
   D30        2.41982   0.00000   0.00013  -0.00020  -0.00006   2.41976
   D31        2.46433   0.00000   0.00012  -0.00017  -0.00004   2.46429
   D32        0.38432   0.00000   0.00013  -0.00022  -0.00009   0.38423
   D33       -1.71988   0.00000   0.00013  -0.00021  -0.00007  -1.71995
   D34       -1.73374   0.00000   0.00011  -0.00015  -0.00004  -1.73378
   D35        2.46943   0.00000   0.00012  -0.00021  -0.00008   2.46935
   D36        0.36523   0.00000   0.00012  -0.00019  -0.00007   0.36517
   D37        0.10581   0.00000  -0.00014   0.00032   0.00018   0.10599
   D38        2.18677   0.00000  -0.00009   0.00033   0.00024   2.18701
   D39       -2.08994   0.00001  -0.00002   0.00030   0.00028  -2.08966
   D40        2.22918   0.00000  -0.00017   0.00040   0.00023   2.22941
   D41       -1.97305   0.00000  -0.00011   0.00041   0.00030  -1.97276
   D42        0.03342   0.00000  -0.00004   0.00038   0.00034   0.03376
   D43       -1.99929   0.00000  -0.00016   0.00036   0.00020  -1.99909
   D44        0.08166   0.00000  -0.00011   0.00037   0.00026   0.08193
   D45        2.08814   0.00000  -0.00003   0.00034   0.00031   2.08845
   D46        1.97374  -0.00001  -0.00034   0.00024  -0.00009   1.97365
   D47       -1.16414   0.00000  -0.00031   0.00023  -0.00008  -1.16422
   D48       -0.07844  -0.00001  -0.00031   0.00020  -0.00011  -0.07854
   D49        3.06687   0.00000  -0.00028   0.00019  -0.00009   3.06677
   D50       -2.16820  -0.00001  -0.00032   0.00023  -0.00009  -2.16829
   D51        0.97710   0.00000  -0.00030   0.00022  -0.00008   0.97702
   D52       -2.14104   0.00000   0.00024  -0.00052  -0.00028  -2.14131
   D53        1.36481   0.00001   0.00209  -0.00049   0.00160   1.36641
   D54        0.00084   0.00000   0.00021  -0.00055  -0.00034   0.00049
   D55       -2.77650   0.00001   0.00206  -0.00053   0.00153  -2.77497
   D56        2.06903   0.00000   0.00029  -0.00059  -0.00030   2.06874
   D57       -0.70831   0.00001   0.00214  -0.00057   0.00158  -0.70673
   D58        0.08244   0.00001   0.00050  -0.00068  -0.00019   0.08225
   D59       -3.06283   0.00000   0.00047  -0.00067  -0.00020  -3.06304
   D60       -0.03026   0.00000  -0.00012   0.00027   0.00015  -0.03011
   D61        3.11492   0.00001  -0.00010   0.00025   0.00016   3.11508
   D62       -0.04491   0.00000  -0.00038   0.00069   0.00030  -0.04461
   D63       -3.04149   0.00002   0.00052   0.00082   0.00134  -3.04015
   D64        1.36991   0.00001   0.00082   0.00112   0.00193   1.37184
   D65        0.26577   0.00000   0.00066   0.00036   0.00103   0.26680
   D66       -1.82566   0.00000   0.00072   0.00041   0.00114  -1.82452
   D67        2.37141   0.00000   0.00072   0.00043   0.00115   2.37256
   D68       -1.76577   0.00000   0.00070   0.00037   0.00107  -1.76470
   D69        2.42597   0.00000   0.00076   0.00043   0.00119   2.42716
   D70        0.33986   0.00000   0.00075   0.00044   0.00120   0.34106
   D71        2.35912   0.00000   0.00069   0.00037   0.00106   2.36018
   D72        0.26768   0.00000   0.00075   0.00042   0.00117   0.26885
   D73       -1.81843   0.00000   0.00074   0.00044   0.00118  -1.81725
   D74       -0.64084   0.00000  -0.00042  -0.00018  -0.00060  -0.64144
   D75        1.33290   0.00000  -0.00047  -0.00018  -0.00065   1.33225
   D76       -2.86886   0.00001  -0.00031  -0.00038  -0.00069  -2.86955
   D77        1.43841   0.00000  -0.00043  -0.00020  -0.00063   1.43778
   D78       -2.87104   0.00000  -0.00048  -0.00020  -0.00067  -2.87171
   D79       -0.78961   0.00001  -0.00032  -0.00040  -0.00072  -0.79033
   D80       -2.78396   0.00000  -0.00043  -0.00016  -0.00059  -2.78455
   D81       -0.81022   0.00000  -0.00048  -0.00016  -0.00064  -0.81086
   D82        1.27121   0.00001  -0.00032  -0.00036  -0.00069   1.27052
   D83        0.19484   0.00000  -0.00064  -0.00039  -0.00103   0.19381
   D84       -1.86531   0.00000  -0.00069  -0.00038  -0.00108  -1.86638
   D85        2.30225   0.00000  -0.00069  -0.00038  -0.00107   2.30118
   D86        2.29385   0.00000  -0.00072  -0.00045  -0.00117   2.29268
   D87        0.23370   0.00000  -0.00077  -0.00043  -0.00121   0.23249
   D88       -1.88193   0.00000  -0.00077  -0.00043  -0.00120  -1.88313
   D89       -1.89988   0.00000  -0.00069  -0.00045  -0.00114  -1.90102
   D90        2.32316   0.00000  -0.00075  -0.00044  -0.00118   2.32198
   D91        0.20753   0.00000  -0.00074  -0.00043  -0.00118   0.20635
   D92       -2.74632   0.00000   0.00048   0.00034   0.00083  -2.74549
   D93       -0.59669   0.00000   0.00042   0.00029   0.00070  -0.59599
   D94        1.39592   0.00000   0.00046   0.00034   0.00079   1.39671
   D95       -0.68338   0.00000   0.00056   0.00032   0.00088  -0.68250
   D96        1.46625   0.00000   0.00049   0.00026   0.00075   1.46700
   D97       -2.82433   0.00000   0.00053   0.00031   0.00084  -2.82348
   D98        1.43084   0.00000   0.00050   0.00030   0.00080   1.43164
   D99       -2.70272   0.00000   0.00044   0.00024   0.00068  -2.70205
   D100      -0.71011   0.00000   0.00048   0.00029   0.00077  -0.70934
   D101       2.52800   0.00000  -0.00059  -0.00019  -0.00077   2.52723
   D102      -0.66451  -0.00001  -0.00064  -0.00013  -0.00076  -0.66528
   D103       0.41188  -0.00001  -0.00056  -0.00015  -0.00071   0.41117
   D104      -2.78064  -0.00001  -0.00061  -0.00009  -0.00070  -2.78134
   D105      -1.58016   0.00000  -0.00056  -0.00018  -0.00074  -1.58090
   D106       1.51051   0.00000  -0.00061  -0.00012  -0.00073   1.50978
   D107       0.78024   0.00000  -0.00001  -0.00006  -0.00007   0.78017
   D108      -1.18786   0.00000   0.00005  -0.00006  -0.00001  -1.18787
   D109      -3.11925   0.00000   0.00003   0.00011   0.00014  -3.11911
   D110       3.06310   0.00000  -0.00002  -0.00020  -0.00023   3.06288
   D111       1.09501   0.00000   0.00004  -0.00020  -0.00017   1.09484
   D112      -0.83639   0.00000   0.00001  -0.00003  -0.00002  -0.83640
   D113      -1.24496   0.00000  -0.00004  -0.00013  -0.00017  -1.24513
   D114       3.07013   0.00000   0.00002  -0.00013  -0.00011   3.07002
   D115       1.13874   0.00000  -0.00001   0.00004   0.00003   1.13877
   D116       0.05588   0.00000  -0.00029   0.00015  -0.00013   0.05574
   D117      -3.13639   0.00000  -0.00034   0.00021  -0.00013  -3.13652
   D118      -1.74084   0.00001   0.00139   0.00097   0.00235  -1.73849
   D119       1.04766   0.00000  -0.00037   0.00094   0.00057   1.04822
   D120       2.36982   0.00002   0.00146   0.00079   0.00226   2.37207
   D121      -1.12487   0.00001  -0.00030   0.00076   0.00047  -1.12440
   D122       0.37859   0.00001   0.00149   0.00085   0.00234   0.38092
   D123      -3.11610   0.00000  -0.00027   0.00082   0.00055  -3.11555
         Item               Value     Threshold  Converged?
 Maximum Force            0.000021     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.007269     0.001800     NO 
 RMS     Displacement     0.001864     0.001200     NO 
 Predicted change in Energy=-1.838691D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar  9 21:38:50 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.904696   -1.231441    1.306557
      2          6           0       -2.390605   -1.769677   -0.013620
      3          6           0       -3.763923   -0.045532    0.879950
      4          1           0       -2.075999   -0.910513    1.930788
      5          1           0       -3.474116   -1.974581    1.852958
      6          6           0       -3.007922    0.533299   -0.340039
      7          1           0       -3.909227    0.681719    1.670906
      8          1           0       -4.742236   -0.379020    0.552092
      9          7           0       -2.098160   -0.537743   -0.808045
     10          1           0       -3.154397   -2.349813   -0.522529
     11          1           0       -1.494547   -2.369971    0.073560
     12          1           0       -2.262698   -0.721667   -1.786582
     13          6           0       -2.189994    1.753238    0.005639
     14          1           0       -3.698158    0.818799   -1.128245
     15          8           0       -0.970276    1.747073   -0.033372
     16          8           0       -2.797886    2.849252    0.361508
     17          1           0       -3.756440    2.785650    0.346723
     18          6           0        2.623309    1.372277   -1.245107
     19          6           0        3.985027    1.385270   -0.520519
     20          6           0        3.828533    0.411829    0.670904
     21          1           0        4.231491    2.380404   -0.168135
     22          1           0        4.775576    1.068304   -1.191066
     23          6           0        2.502411   -0.283318    0.361176
     24          1           0        3.764152    0.956803    1.608627
     25          1           0        4.653996   -0.288012    0.739345
     26          6           0        1.691039   -0.932609    1.451950
     27          7           0        1.680585    0.750080   -0.288431
     28          1           0        2.648580    0.749778   -2.131736
     29          1           0        2.263638    2.355388   -1.519847
     30          1           0        1.463551    1.450969    0.412393
     31          8           0        0.481497   -0.911584    1.414726
     32          8           0        2.309432   -1.574362    2.418088
     33          1           0        3.265591   -1.524910    2.356409
     34         29           0       -0.143465    0.026618   -0.739733
     35         17           0        0.547540   -1.532921   -2.244925
     36          1           0        2.667114   -1.065934   -0.379477
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515538   0.000000
     3  C    1.525334   2.378475   0.000000
     4  H    1.086001   2.148922   2.168303   0.000000
     5  H    1.083997   2.167970   2.179900   1.758701   0.000000
     6  C    2.415832   2.406518   1.547565   2.847759   3.363932
     7  H    2.191350   3.339637   1.084259   2.442020   2.697850
     8  H    2.161572   2.790005   1.084344   3.048296   2.417891
     9  N    2.367121   1.494756   2.422058   2.764174   3.322454
    10  H    2.158393   1.085782   2.765534   3.041922   2.426099
    11  H    2.192043   1.082070   3.347141   2.432572   2.690964
    12  H    3.199928   2.063511   3.133883   3.726843   4.035292
    13  C    3.333391   3.528674   2.545043   3.288581   4.354101
    14  H    3.280446   3.106813   2.187290   3.870349   4.091545
    15  O    3.795911   3.792790   3.442681   3.484725   4.866022
    16  O    4.190058   4.652000   3.095446   4.137583   5.094220
    17  H    4.217081   4.769314   2.880968   4.358298   5.000825
    18  C    6.621872   6.043821   6.879156   6.113996   7.614333
    19  C    7.593002   7.131572   8.003420   6.929327   8.518264
    20  C    6.959940   6.626102   7.609091   6.180566   7.773088
    21  H    8.132976   7.816598   8.420825   7.417549   9.078937
    22  H    8.397234   7.797094   8.857358   7.784971   9.304980
    23  C    5.570412   5.127508   6.292266   4.880461   6.387853
    24  H    7.025183   6.924335   7.629388   6.139872   7.813145
    25  H    7.638430   7.238004   8.422585   6.862935   8.375611
    26  C    4.607735   4.416831   5.556140   3.797413   5.284443
    27  N    5.243589   4.795757   5.625014   4.668451   6.211302
    28  H    6.825391   6.018924   7.129022   6.448435   7.796622
    29  H    6.896781   6.398974   6.917727   6.434707   7.940169
    30  H    5.203502   5.040691   5.457527   4.517802   6.179820
    31  O    3.402986   3.320462   4.365732   2.609043   4.119330
    32  O    5.342306   5.295442   6.448940   4.462081   5.824859
    33  H    6.265841   6.137549   7.333660   5.393628   6.773428
    34  Cu   3.659838   2.967078   3.966900   3.427037   4.671197
    35  Cl   4.962041   3.696954   5.528642   4.970607   5.758596
    36  H    5.823673   5.119534   6.632165   5.278125   6.597281
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208682   0.000000
     8  H    2.153153   1.752374   0.000000
     9  N    1.481158   3.303369   2.977635   0.000000
    10  H    2.892593   3.817212   2.749558   2.116779   0.000000
    11  H    3.300053   4.206543   3.839319   2.120999   1.763755
    12  H    2.054941   4.078574   3.425626   1.009175   2.245844
    13  C    1.508890   2.622409   3.370322   2.432922   4.247830
    14  H    1.085911   2.810442   2.312661   2.121963   3.271493
    15  O    2.391504   3.560474   4.369293   2.663198   4.668419
    16  O    2.428975   2.765466   3.773402   3.650919   5.285726
    17  H    2.470831   2.490649   3.321010   3.889515   5.243189
    18  C    5.764876   7.187074   7.781274   5.111895   6.910714
    19  C    7.046968   8.222930   8.968185   6.386377   8.057433
    20  C    6.911865   7.806777   8.607999   6.181801   7.603437
    21  H    7.473315   8.516976   9.415993   6.999253   8.777920
    22  H    7.848142   9.152384   9.783767   7.069253   8.661117
    23  C    5.614476   6.614816   7.247794   4.753636   6.086938
    24  H    7.059578   7.678561   8.675213   6.514650   7.958759
    25  H    7.781042   8.668158   9.398539   6.931695   8.174005
    26  C    5.238353   5.832407   6.519450   4.429619   5.420819
    27  N    4.693800   5.923654   6.575255   4.025842   5.748147
    28  H    5.937428   7.580867   7.943631   5.093270   6.772854
    29  H    5.700991   7.147471   7.800782   5.282249   7.244906
    30  H    4.626266   5.571565   6.471488   4.257960   6.053549
    31  O    4.164484   4.677894   5.321198   3.425652   4.363620
    32  O    6.350099   6.657319   7.391672   5.559621   6.253157
    33  H    7.131902   7.537715   8.288180   6.305402   7.084137
    34  Cu   2.936255   4.518993   4.793959   2.035682   3.841915
    35  Cl   4.532016   6.332545   6.093974   3.170919   4.163928
    36  H    5.896197   7.106801   7.499209   4.813573   5.963120
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601363   0.000000
    13  C    4.181999   3.056549   0.000000
    14  H    4.058139   2.206125   2.105570   0.000000
    15  O    4.151668   3.292230   1.220357   3.082495   0.000000
    16  O    5.387198   4.201449   1.302852   2.674433   2.170457
    17  H    5.636595   4.368469   1.906821   2.459153   2.997636
    18  C    5.718395   5.343301   4.987724   6.346727   3.810857
    19  C    6.669370   6.713878   6.208311   7.727972   4.992319
    20  C    6.035761   6.665369   6.201986   7.749428   5.030651
    21  H    7.443923   7.376768   6.454378   8.138780   5.241913
    22  H    7.261918   7.286696   7.100733   8.477639   5.900492
    23  C    4.518021   5.245119   5.127634   6.471483   4.041994
    24  H    6.409194   7.118119   6.217374   7.949565   5.073017
    25  H    6.525519   7.376247   7.179501   8.629681   6.030846
    26  C    3.756850   5.115136   4.936396   6.226417   4.058260
    27  N    4.466231   4.467659   4.009263   5.444345   2.843610
    28  H    5.635748   5.138573   5.383967   6.425950   4.300447
    29  H    6.244351   5.479702   4.746002   6.169074   3.610798
    30  H    4.844041   4.841566   3.688523   5.423692   2.491967
    31  O    2.798279   4.220787   4.027861   5.189454   3.357542
    32  O    4.538729   6.269826   6.094068   7.375285   5.272388
    33  H    5.346442   6.954966   6.784968   8.132010   5.861698
    34  Cu   2.868886   2.479308   2.779402   3.662558   2.035320
    35  Cl   3.200960   2.960684   4.833008   4.980312   4.237109
    36  H    4.384652   5.138240   5.629169   6.680535   4.611226
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960776   0.000000
    18  C    5.843973   6.725530   0.000000
    19  C    6.994935   7.914764   1.542554   0.000000
    20  C    7.067261   7.954366   2.458887   1.546469   0.000000
    21  H    7.064876   8.014757   2.182301   1.084072   2.177532
    22  H    7.933448   8.837951   2.174298   1.084006   2.189699
    23  C    6.156796   6.970795   2.309926   2.399942   1.528974
    24  H    6.942407   7.841963   3.101281   2.183033   1.086492
    25  H    8.094179   8.963090   3.289118   2.198784   1.084367
    26  C    5.970090   6.687451   3.668208   3.811244   2.643186
    27  N    4.988552   5.840224   1.480232   2.401621   2.376640
    28  H    6.347286   7.163226   1.083630   2.187684   3.059623
    29  H    5.422400   6.317480   1.082290   2.214264   3.320498
    30  H    4.485267   5.388319   2.024485   2.689328   2.596109
    31  O    5.099755   5.724533   4.108296   4.614698   3.675234
    32  O    7.062760   7.752100   4.711709   4.494714   3.050455
    33  H    7.738132   8.481078   4.666599   4.154932   2.628458
    34  Cu   4.028144   4.673995   3.117891   4.351832   4.232618
    35  Cl   6.098262   6.625023   3.707915   4.827601   4.800941
    36  H    6.763428   7.524899   2.587684   2.786609   2.153133
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750436   0.000000
    23  C    3.219519   3.066532   0.000000
    24  H    2.324205   2.978874   2.164723   0.000000
    25  H    2.849995   2.362384   2.184572   1.759840   0.000000
    26  C    4.478239   4.528085   1.506550   2.809310   3.114872
    27  N    3.029777   3.239596   1.471495   2.825387   3.312873
    28  H    3.003378   2.347431   2.702455   3.908667   3.652644
    29  H    2.387509   2.841569   3.249312   3.740981   4.219636
    30  H    2.976971   3.699598   2.022277   2.639686   3.648273
    31  O    5.234987   5.399003   2.364060   3.782102   4.272556
    32  O    5.101278   5.107988   2.436170   3.029560   3.157508
    33  H    4.749501   4.646439   2.470820   2.639439   2.464241
    34  Cu   5.000727   5.048345   2.882485   4.652904   5.030139
    35  Cl   5.761828   5.074769   3.489239   5.603141   5.226725
    36  H    3.790671   3.107935   1.090037   3.040973   2.409279
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420842   0.000000
    28  H    4.073096   2.082014   0.000000
    29  H    4.468823   2.105553   1.760844   0.000000
    30  H    2.610340   1.014645   2.892845   2.278523   0.000000
    31  O    1.210297   2.664523   4.475909   4.739289   2.747864
    32  O    1.314413   3.622668   5.120307   5.563486   3.727057
    33  H    1.909996   3.831841   5.069355   5.575481   3.985274
    34  Cu   3.014796   2.013512   3.202522   3.438880   2.436938
    35  Cl   3.915974   3.213060   3.104496   4.311575   4.099270
    36  H    2.079573   2.068679   2.523403   3.628868   2.900073
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188003   0.000000
    33  H    3.002352   0.959422   0.000000
    34  Cu   2.431562   4.307166   4.859527   0.000000
    35  Cl   3.712609   4.984945   5.344169   2.274918   0.000000
    36  H    2.831945   2.865800   2.837941   3.036908   2.861917
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.24D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.879749   -1.694152    0.839473
      2          6           0       -2.333546   -1.748608   -0.573167
      3          6           0       -3.762044   -0.450101    0.816229
      4          1           0       -2.068333   -1.585838    1.553105
      5          1           0       -3.438256   -2.588019    1.092697
      6          6           0       -3.003288    0.518467   -0.122451
      7          1           0       -3.936735   -0.033194    1.801769
      8          1           0       -4.726949   -0.672463    0.374285
      9          7           0       -2.060519   -0.316325   -0.902283
     10          1           0       -3.075281   -2.138537   -1.263608
     11          1           0       -1.424156   -2.326531   -0.672611
     12          1           0       -2.206385   -0.164344   -1.889228
     13          6           0       -2.221034    1.566773    0.629802
     14          1           0       -3.689053    1.038919   -0.784311
     15          8           0       -1.001108    1.596811    0.617646
     16          8           0       -2.861072    2.468337    1.318973
     17          1           0       -3.817434    2.395509    1.262788
     18          6           0        2.617694    1.717368   -0.570788
     19          6           0        3.968142    1.511926    0.145840
     20          6           0        3.818882    0.192458    0.938491
     21          1           0        4.184669    2.335584    0.816596
     22          1           0        4.775868    1.453093   -0.574704
     23          6           0        2.515060   -0.383109    0.384838
     24          1           0        3.727517    0.389958    2.002968
     25          1           0        4.660454   -0.474255    0.786496
     26          6           0        1.704561   -1.375724    1.176987
     27          7           0        1.677145    0.792807    0.101257
     28          1           0        2.671164    1.428979   -1.613969
     29          1           0        2.237624    2.728782   -0.508019
     30          1           0        1.432701    1.213785    0.991498
     31          8           0        0.495529   -1.366001    1.122537
     32          8           0        2.324837   -2.292751    1.885507
     33          1           0        3.280254   -2.207643    1.864874
     34         29           0       -0.121666    0.228778   -0.606117
     35         17           0        0.629465   -0.722235   -2.531378
     36          1           0        2.709800   -0.868676   -0.571447
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5132979      0.2435376      0.2352809
 Leave Link  202 at Wed Mar  9 21:38:51 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.5381829270 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2497
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       7.29%
 GePol: Cavity surface area                          =    331.889 Ang**2
 GePol: Cavity volume                                =    367.827 Ang**3
 Leave Link  301 at Wed Mar  9 21:38:51 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.92D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.67D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Wed Mar  9 21:38:52 2022, MaxMem=  1073741824 cpu:         3.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar  9 21:38:52 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000809   -0.000006   -0.000152 Ang=  -0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Wed Mar  9 21:38:54 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18705027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2496.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   1800   1290.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2496.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.00D-11 for   2161   2124.
 E= -2902.32438979480    
 DIIS: error= 2.31D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32438979480     IErMin= 1 ErrMin= 2.31D-04
 ErrMax= 2.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-05 BMatP= 7.88D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 RMSDP=4.44D-05 MaxDP=2.61D-03              OVMax= 4.16D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.24D-05    CP:  1.00D+00
 E= -2902.32439943859     Delta-E=       -0.000009643793 Rises=F Damp=F
 DIIS: error= 8.63D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32439943859     IErMin= 2 ErrMin= 8.63D-06
 ErrMax= 8.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 7.88D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-01 0.104D+01
 Coeff:     -0.357D-01 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.08D-06 MaxDP=9.30D-04 DE=-9.64D-06 OVMax= 1.15D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.59D-06    CP:  1.00D+00  1.07D+00
 E= -2902.32439980874     Delta-E=       -0.000000370146 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32439980874     IErMin= 3 ErrMin= 2.27D-06
 ErrMax= 2.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-08 BMatP= 6.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-02 0.166D-01 0.990D+00
 Coeff:     -0.676D-02 0.166D-01 0.990D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.62D-06 MaxDP=4.90D-04 DE=-3.70D-07 OVMax= 4.59D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.00D+00  1.07D+00  1.24D+00
 E= -2902.32439982877     Delta-E=       -0.000000020031 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32439982877     IErMin= 3 ErrMin= 2.27D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 6.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-03-0.111D+00 0.534D+00 0.577D+00
 Coeff:      0.412D-03-0.111D+00 0.534D+00 0.577D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.37D-07 MaxDP=8.52D-05 DE=-2.00D-08 OVMax= 2.14D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.89D-07    CP:  1.00D+00  1.07D+00  1.29D+00  7.42D-01
 E= -2902.32439984151     Delta-E=       -0.000000012741 Rises=F Damp=F
 DIIS: error= 8.48D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32439984151     IErMin= 5 ErrMin= 8.48D-07
 ErrMax= 8.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 5.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-03-0.424D-01 0.141D+00 0.208D+00 0.693D+00
 Coeff:      0.518D-03-0.424D-01 0.141D+00 0.208D+00 0.693D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.32D-07 MaxDP=3.64D-05 DE=-1.27D-08 OVMax= 1.73D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  1.00D+00  1.07D+00  1.32D+00  7.75D-01  1.08D+00
 E= -2902.32439984338     Delta-E=       -0.000000001872 Rises=F Damp=F
 DIIS: error= 8.25D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32439984338     IErMin= 6 ErrMin= 8.25D-07
 ErrMax= 8.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 2.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-04 0.242D-01-0.134D+00-0.131D+00 0.204D+00 0.104D+01
 Coeff:      0.179D-04 0.242D-01-0.134D+00-0.131D+00 0.204D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.81D-07 MaxDP=4.75D-05 DE=-1.87D-09 OVMax= 2.81D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  1.00D+00  1.07D+00  1.33D+00  8.37D-01  1.54D+00
                    CP:  1.63D+00
 E= -2902.32439984537     Delta-E=       -0.000000001989 Rises=F Damp=F
 DIIS: error= 6.72D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32439984537     IErMin= 7 ErrMin= 6.72D-07
 ErrMax= 6.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 1.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-03 0.193D-01-0.770D-01-0.959D-01-0.157D+00 0.273D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.153D-03 0.193D-01-0.770D-01-0.959D-01-0.157D+00 0.273D+00
 Coeff:      0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.48D-07 MaxDP=4.19D-05 DE=-1.99D-09 OVMax= 2.69D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.44D-07    CP:  1.00D+00  1.07D+00  1.32D+00  8.39D-01  1.90D+00
                    CP:  2.35D+00  1.49D+00
 E= -2902.32439984674     Delta-E=       -0.000000001370 Rises=F Damp=F
 DIIS: error= 5.79D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32439984674     IErMin= 8 ErrMin= 5.79D-07
 ErrMax= 5.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 6.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.651D-04-0.139D-01 0.867D-01 0.798D-01-0.224D+00-0.807D+00
 Coeff-Com:  0.357D+00 0.152D+01
 Coeff:     -0.651D-04-0.139D-01 0.867D-01 0.798D-01-0.224D+00-0.807D+00
 Coeff:      0.357D+00 0.152D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.99D-07 MaxDP=3.64D-05 DE=-1.37D-09 OVMax= 4.59D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.00D+00  1.07D+00  1.32D+00  8.77D-01  2.46D+00
                    CP:  3.00D+00  3.00D+00  1.78D+00
 E= -2902.32439984874     Delta-E=       -0.000000002000 Rises=F Damp=F
 DIIS: error= 3.86D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32439984874     IErMin= 9 ErrMin= 3.86D-07
 ErrMax= 3.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 4.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-04-0.262D-01 0.126D+00 0.137D+00-0.317D-01-0.800D+00
 Coeff-Com: -0.600D+00 0.110D+01 0.110D+01
 Coeff:      0.830D-04-0.262D-01 0.126D+00 0.137D+00-0.317D-01-0.800D+00
 Coeff:     -0.600D+00 0.110D+01 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.51D-07 MaxDP=5.93D-05 DE=-2.00D-09 OVMax= 4.70D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.10D-07    CP:  1.00D+00  1.07D+00  1.30D+00  8.74D-01  2.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2902.32439984960     Delta-E=       -0.000000000860 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32439984960     IErMin=10 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-11 BMatP= 2.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.836D-04-0.106D-01 0.409D-01 0.519D-01 0.786D-01-0.150D+00
 Coeff-Com: -0.540D+00 0.411D-01 0.660D+00 0.828D+00
 Coeff:      0.836D-04-0.106D-01 0.409D-01 0.519D-01 0.786D-01-0.150D+00
 Coeff:     -0.540D+00 0.411D-01 0.660D+00 0.828D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.70D-07 MaxDP=2.17D-05 DE=-8.60D-10 OVMax= 2.36D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.00D+00  1.07D+00  1.30D+00  8.85D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
 E= -2902.32439984983     Delta-E=       -0.000000000235 Rises=F Damp=F
 DIIS: error= 4.61D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32439984983     IErMin=11 ErrMin= 4.61D-08
 ErrMax= 4.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-12 BMatP= 8.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.744D-05 0.187D-02-0.117D-01-0.105D-01 0.248D-01 0.108D+00
 Coeff-Com: -0.354D-01-0.180D+00-0.443D-01 0.237D+00 0.911D+00
 Coeff:      0.744D-05 0.187D-02-0.117D-01-0.105D-01 0.248D-01 0.108D+00
 Coeff:     -0.354D-01-0.180D+00-0.443D-01 0.237D+00 0.911D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.61D-08 MaxDP=4.05D-06 DE=-2.35D-10 OVMax= 4.36D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.09D-08    CP:  1.00D+00  1.07D+00  1.30D+00  8.87D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.20D+00
 E= -2902.32439984978     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 2.64D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2902.32439984983     IErMin=12 ErrMin= 2.64D-08
 ErrMax= 2.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 7.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-05 0.177D-02-0.850D-02-0.910D-02 0.929D-03 0.553D-01
 Coeff-Com:  0.399D-01-0.689D-01-0.864D-01 0.117D-01 0.344D+00 0.719D+00
 Coeff:     -0.540D-05 0.177D-02-0.850D-02-0.910D-02 0.929D-03 0.553D-01
 Coeff:      0.399D-01-0.689D-01-0.864D-01 0.117D-01 0.344D+00 0.719D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.73D-09 MaxDP=6.90D-07 DE= 5.82D-11 OVMax= 6.22D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32439985     A.U. after   12 cycles
            NFock= 12  Conv=0.97D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892822020635D+03 PE=-1.122597121983D+04 EE= 3.249286616418D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Mar  9 21:50:51 2022, MaxMem=  1073741824 cpu:      2865.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.79019916D+02


 **** Warning!!: The largest beta MO coefficient is  0.79998603D+02

 Leave Link  801 at Wed Mar  9 21:50:51 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Wed Mar  9 21:50:52 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar  9 21:50:53 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar  9 22:25:32 2022, MaxMem=  1073741824 cpu:      8315.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.65D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.08D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.19D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.94D-03 4.85D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.73D-05 6.93D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.70D-07 4.18D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.39D-09 3.16D-06.
     40 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.61D-11 3.26D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.89D-13 2.28D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 7.00D-15 3.63D-09.
      2 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 9.07D-15 7.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 6.87D-15
 Solved reduced A of dimension   804 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Mar 10 00:54:59 2022, MaxMem=  1073741824 cpu:     35862.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Thu Mar 10 00:55:38 2022, MaxMem=  1073741824 cpu:       157.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 10 00:55:39 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 10 01:20:31 2022, MaxMem=  1073741824 cpu:      5968.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62218825D+00 1.62727199D+00 1.93677794D+00
 Polarizability= 2.28987415D+02-4.76380511D-01 1.94975908D+02
                -4.06913623D+00 3.05988161D+00 1.89578317D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000819    0.000002482    0.000004007
      2        6          -0.000000597    0.000000101    0.000003803
      3        6           0.000001315   -0.000000913    0.000007310
      4        1           0.000000385    0.000004729    0.000002688
      5        1           0.000001055    0.000002836    0.000005855
      6        6           0.000001129    0.000002461    0.000003797
      7        1           0.000002301    0.000004739    0.000004230
      8        1          -0.000000879    0.000002072    0.000005935
      9        7          -0.000002787    0.000000752   -0.000000619
     10        1          -0.000001915    0.000001088    0.000007054
     11        1          -0.000002549    0.000000811    0.000003853
     12        1          -0.000003687    0.000000667    0.000002860
     13        6          -0.000000892   -0.000003025   -0.000006313
     14        1           0.000001404    0.000002354    0.000006796
     15        8          -0.000001349   -0.000000618   -0.000003409
     16        8           0.000002428    0.000000264    0.000001138
     17        1          -0.000000354    0.000000216    0.000001510
     18        6          -0.000001061   -0.000000826   -0.000004739
     19        6           0.000000876   -0.000004544   -0.000006811
     20        6           0.000001468   -0.000006731   -0.000003695
     21        1           0.000000551   -0.000002008   -0.000006836
     22        1          -0.000001014   -0.000002836   -0.000005990
     23        6           0.000001669   -0.000005774   -0.000001531
     24        1           0.000001489   -0.000002627   -0.000004576
     25        1          -0.000004017   -0.000005652   -0.000003228
     26        6          -0.000000697   -0.000006836   -0.000003252
     27        7           0.000000012   -0.000001835   -0.000002157
     28        1          -0.000001646   -0.000002961   -0.000003510
     29        1          -0.000001594   -0.000002430   -0.000003910
     30        1           0.000001807    0.000004106   -0.000003487
     31        8           0.000006189    0.000001559    0.000002799
     32        8           0.000004225    0.000005754   -0.000003539
     33        1           0.000002815    0.000017326   -0.000002012
     34       29          -0.000001105   -0.000000214    0.000005584
     35       17          -0.000003897   -0.000004397    0.000002400
     36        1          -0.000001899   -0.000000088   -0.000002003
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017326 RMS     0.000003771
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Mar 10 01:20:31 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000026123 RMS     0.000004030
 Search for a local minimum.
 Step number   9 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40304D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.67D-07 DEPred=-1.84D-07 R=-2.00D+00
 Trust test=-2.00D+00 RLast= 8.55D-03 DXMaxT set to 5.56D-01
 ITU= -1  1  1  1  0  1  1  1  0
     Eigenvalues ---    0.00060   0.00107   0.00328   0.00409   0.00502
     Eigenvalues ---    0.00595   0.00646   0.00974   0.01296   0.01378
     Eigenvalues ---    0.01439   0.01775   0.01826   0.01892   0.01987
     Eigenvalues ---    0.02545   0.02928   0.03365   0.03564   0.03742
     Eigenvalues ---    0.03766   0.04169   0.04208   0.04249   0.04314
     Eigenvalues ---    0.04417   0.04500   0.04513   0.04606   0.04621
     Eigenvalues ---    0.04807   0.04914   0.05023   0.05257   0.05451
     Eigenvalues ---    0.05503   0.05699   0.05809   0.06248   0.06443
     Eigenvalues ---    0.06503   0.06528   0.06555   0.06741   0.07028
     Eigenvalues ---    0.07173   0.07276   0.07575   0.08321   0.08783
     Eigenvalues ---    0.09086   0.09654   0.09701   0.10304   0.10449
     Eigenvalues ---    0.10770   0.12185   0.15522   0.17030   0.17372
     Eigenvalues ---    0.17756   0.19199   0.21325   0.22292   0.23531
     Eigenvalues ---    0.23799   0.24416   0.24902   0.25151   0.25532
     Eigenvalues ---    0.25843   0.25942   0.28614   0.30035   0.30198
     Eigenvalues ---    0.31167   0.32074   0.32334   0.34359   0.35460
     Eigenvalues ---    0.35710   0.35840   0.35886   0.36019   0.36031
     Eigenvalues ---    0.36242   0.36491   0.36523   0.36709   0.36717
     Eigenvalues ---    0.36828   0.37252   0.37271   0.41437   0.45605
     Eigenvalues ---    0.47529   0.50976   0.53071   0.55433   0.56056
     Eigenvalues ---    0.81562   0.91053
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-1.15925042D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.09D-05 SmlDif=  1.00D-05
 RMS Error=  0.1835533030D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.39493   -0.63540    0.15480    0.08986   -0.00419
 Iteration  1 RMS(Cart)=  0.00093543 RMS(Int)=  0.00000041
 Iteration  2 RMS(Cart)=  0.00000047 RMS(Int)=  0.00000033
 ITry= 1 IFail=0 DXMaxC= 6.41D-03 DCOld= 1.00D+10 DXMaxT= 5.56D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86395   0.00000   0.00000   0.00000   0.00000   2.86395
    R2        2.88246   0.00000   0.00001   0.00000   0.00001   2.88247
    R3        2.05225   0.00000  -0.00001   0.00000  -0.00001   2.05223
    R4        2.04846   0.00000   0.00000   0.00000   0.00000   2.04846
    R5        2.82468   0.00000  -0.00003   0.00000  -0.00003   2.82465
    R6        2.05183   0.00000   0.00000   0.00000   0.00000   2.05184
    R7        2.04482   0.00000   0.00000   0.00000   0.00000   2.04481
    R8        2.92447   0.00000   0.00004   0.00000   0.00004   2.92452
    R9        2.04895   0.00000   0.00000   0.00000   0.00000   2.04896
   R10        2.04911   0.00000   0.00000   0.00000   0.00000   2.04911
   R11        2.79898   0.00000  -0.00001  -0.00001  -0.00001   2.79897
   R12        2.85139  -0.00001  -0.00004   0.00001  -0.00003   2.85135
   R13        2.05208   0.00000   0.00000   0.00000   0.00000   2.05207
   R14        1.90706   0.00000   0.00001   0.00000   0.00000   1.90707
   R15        3.84688   0.00000   0.00012  -0.00003   0.00009   3.84697
   R16        2.30614   0.00000  -0.00001   0.00001   0.00000   2.30614
   R17        2.46203   0.00000   0.00000   0.00000   0.00000   2.46203
   R18        3.84620   0.00000  -0.00006  -0.00002  -0.00007   3.84612
   R19        1.81560   0.00000   0.00000   0.00000   0.00000   1.81560
   R20        2.91500   0.00000   0.00000   0.00000   0.00000   2.91500
   R21        2.79723   0.00000   0.00001   0.00000   0.00001   2.79725
   R22        2.04776   0.00000  -0.00001   0.00000   0.00000   2.04776
   R23        2.04523   0.00000   0.00000   0.00000   0.00000   2.04523
   R24        2.92240   0.00000   0.00000   0.00001   0.00000   2.92241
   R25        2.04860   0.00000   0.00000   0.00000   0.00000   2.04860
   R26        2.04847   0.00000   0.00000   0.00000   0.00000   2.04847
   R27        2.88934  -0.00001  -0.00003   0.00000  -0.00004   2.88931
   R28        2.05317   0.00000   0.00000   0.00000   0.00001   2.05318
   R29        2.04916   0.00000   0.00000   0.00000   0.00001   2.04916
   R30        2.84697  -0.00001  -0.00001   0.00000  -0.00001   2.84696
   R31        2.78072   0.00000   0.00001   0.00000   0.00001   2.78073
   R32        2.05987   0.00000   0.00000   0.00000   0.00000   2.05987
   R33        2.28713  -0.00001  -0.00001   0.00000  -0.00001   2.28712
   R34        2.48388  -0.00001  -0.00001   0.00000  -0.00001   2.48387
   R35        1.91740   0.00000   0.00000   0.00000   0.00001   1.91741
   R36        3.80499   0.00001   0.00010   0.00001   0.00011   3.80509
   R37        1.81304   0.00000   0.00000   0.00000   0.00000   1.81304
   R38        4.29897   0.00000   0.00002   0.00002   0.00004   4.29901
    A1        1.79627   0.00000   0.00003  -0.00001   0.00002   1.79629
    A2        1.92496   0.00000   0.00000  -0.00001  -0.00001   1.92496
    A3        1.95390   0.00000  -0.00001   0.00000  -0.00001   1.95390
    A4        1.93997   0.00000  -0.00004   0.00002  -0.00002   1.93995
    A5        1.95851   0.00000  -0.00001   0.00000  -0.00001   1.95851
    A6        1.88988   0.00000   0.00002   0.00000   0.00001   1.88990
    A7        1.80969   0.00000   0.00000  -0.00001  -0.00002   1.80968
    A8        1.93844   0.00000  -0.00001   0.00001   0.00000   1.93844
    A9        1.99078   0.00000   0.00003  -0.00001   0.00003   1.99080
   A10        1.90591   0.00000   0.00000   0.00000   0.00001   1.90592
   A11        1.91561   0.00000  -0.00002   0.00000  -0.00001   1.91560
   A12        1.90062   0.00000  -0.00001   0.00000  -0.00001   1.90061
   A13        1.80914   0.00000   0.00004  -0.00001   0.00003   1.80917
   A14        1.97463   0.00000  -0.00004   0.00002  -0.00002   1.97461
   A15        1.93229   0.00000   0.00002  -0.00001   0.00001   1.93231
   A16        1.97107   0.00000  -0.00004   0.00001  -0.00003   1.97104
   A17        1.89380   0.00000   0.00001  -0.00001   0.00000   1.89381
   A18        1.88172   0.00000   0.00000   0.00000   0.00000   1.88172
   A19        1.85322   0.00000   0.00003  -0.00001   0.00002   1.85323
   A20        1.96775   0.00000   0.00003   0.00001   0.00004   1.96779
   A21        1.93910   0.00000  -0.00004   0.00000  -0.00004   1.93905
   A22        1.90082   0.00000   0.00000   0.00000   0.00000   1.90082
   A23        1.92963   0.00000   0.00001   0.00000   0.00002   1.92965
   A24        1.87369   0.00000  -0.00003   0.00001  -0.00003   1.87366
   A25        1.88374   0.00000  -0.00004   0.00001  -0.00003   1.88371
   A26        1.91053   0.00000   0.00001   0.00000   0.00001   1.91054
   A27        1.98070   0.00000   0.00010  -0.00003   0.00007   1.98077
   A28        1.91561   0.00000  -0.00002   0.00002   0.00000   1.91561
   A29        1.95920   0.00000  -0.00002   0.00000  -0.00002   1.95919
   A30        1.81277   0.00000  -0.00003   0.00000  -0.00003   1.81274
   A31        2.12985   0.00000   0.00001  -0.00001   0.00001   2.12985
   A32        2.08265   0.00000  -0.00002   0.00001  -0.00001   2.08265
   A33        2.07068   0.00000   0.00001  -0.00001   0.00000   2.07068
   A34        2.00577   0.00000   0.00005  -0.00001   0.00004   2.00581
   A35        1.98845   0.00000  -0.00003   0.00001  -0.00002   1.98843
   A36        1.83606   0.00000   0.00002   0.00000   0.00002   1.83608
   A37        1.94829   0.00000   0.00000   0.00000  -0.00001   1.94828
   A38        1.98773   0.00000   0.00000   0.00000   0.00000   1.98772
   A39        1.87779   0.00000   0.00001  -0.00001   0.00001   1.87779
   A40        1.91159   0.00000  -0.00002   0.00001  -0.00002   1.91157
   A41        1.89849   0.00000   0.00000   0.00001   0.00001   1.89850
   A42        1.84134   0.00000   0.00000   0.00000   0.00000   1.84134
   A43        1.94026   0.00000  -0.00001  -0.00001  -0.00002   1.94024
   A44        1.92918   0.00000   0.00001   0.00001   0.00001   1.92919
   A45        1.92879   0.00000  -0.00001   0.00000  -0.00002   1.92877
   A46        1.94584   0.00000   0.00002   0.00001   0.00002   1.94586
   A47        1.87935   0.00000   0.00000   0.00000   0.00000   1.87935
   A48        1.79045   0.00000   0.00004   0.00000   0.00004   1.79049
   A49        1.93391   0.00000  -0.00001  -0.00001  -0.00002   1.93390
   A50        1.95826   0.00000   0.00004   0.00000   0.00003   1.95829
   A51        1.92996   0.00000   0.00002   0.00003   0.00004   1.93000
   A52        1.96016   0.00000  -0.00007  -0.00003  -0.00010   1.96007
   A53        1.89057   0.00000   0.00000   0.00000   0.00000   1.89058
   A54        2.11342  -0.00001  -0.00008   0.00003  -0.00004   2.11338
   A55        1.82817   0.00000   0.00007   0.00002   0.00009   1.82826
   A56        1.91030   0.00000   0.00003  -0.00002   0.00001   1.91030
   A57        1.89812   0.00001  -0.00001   0.00001   0.00000   1.89812
   A58        1.83786   0.00001   0.00001  -0.00003  -0.00002   1.83784
   A59        1.86360   0.00000  -0.00002  -0.00002  -0.00004   1.86357
   A60        2.10421   0.00001  -0.00001  -0.00001  -0.00002   2.10418
   A61        2.08200  -0.00003  -0.00003   0.00001  -0.00003   2.08197
   A62        2.09586   0.00001   0.00005   0.00000   0.00005   2.09591
   A63        1.79755   0.00000   0.00001  -0.00001   0.00000   1.79755
   A64        1.86740   0.00000  -0.00004   0.00001  -0.00003   1.86738
   A65        2.19336   0.00000  -0.00006   0.00001  -0.00005   2.19331
   A66        1.87513   0.00000   0.00004   0.00002   0.00006   1.87519
   A67        1.93110   0.00001  -0.00010  -0.00004  -0.00014   1.93096
   A68        1.78159   0.00000   0.00017   0.00002   0.00019   1.78177
   A69        1.97845  -0.00002  -0.00007   0.00000  -0.00007   1.97838
   A70        1.42622   0.00000  -0.00002   0.00001  -0.00001   1.42620
   A71        1.65029   0.00000  -0.00004  -0.00003  -0.00008   1.65021
   A72        1.55730   0.00000   0.00000   0.00001   0.00001   1.55731
   A73        2.77207   0.00000   0.00027  -0.00004   0.00023   2.77230
   A74        1.69053   0.00000  -0.00009   0.00003  -0.00007   1.69046
   A75        2.98351   0.00000  -0.00002   0.00002   0.00000   2.98351
   A76        2.99554   0.00001   0.00040  -0.00003   0.00037   2.99592
    D1        0.68712   0.00000   0.00001   0.00004   0.00005   0.68717
    D2       -1.35778   0.00000   0.00002   0.00003   0.00005  -1.35773
    D3        2.76974   0.00000   0.00001   0.00003   0.00004   2.76978
    D4       -1.38379   0.00000   0.00004   0.00003   0.00006  -1.38373
    D5        2.85449   0.00000   0.00004   0.00002   0.00006   2.85456
    D6        0.69883   0.00000   0.00003   0.00002   0.00005   0.69888
    D7        2.79386   0.00000   0.00002   0.00003   0.00005   2.79391
    D8        0.74896   0.00000   0.00002   0.00003   0.00005   0.74901
    D9       -1.40670   0.00000   0.00002   0.00002   0.00004  -1.40666
   D10       -0.61724   0.00000   0.00031  -0.00007   0.00023  -0.61700
   D11       -2.75836   0.00000   0.00034  -0.00008   0.00026  -2.75810
   D12        1.41037   0.00000   0.00035  -0.00009   0.00026   1.41064
   D13        1.44315   0.00000   0.00031  -0.00008   0.00023   1.44339
   D14       -0.69797   0.00000   0.00035  -0.00009   0.00026  -0.69772
   D15       -2.81242   0.00000   0.00036  -0.00010   0.00026  -2.81216
   D16       -2.72082   0.00000   0.00030  -0.00007   0.00023  -2.72058
   D17        1.42124   0.00000   0.00034  -0.00008   0.00026   1.42150
   D18       -0.69321   0.00000   0.00035  -0.00009   0.00026  -0.69295
   D19       -0.49545   0.00000  -0.00033   0.00001  -0.00032  -0.49577
   D20       -2.57969   0.00000  -0.00029  -0.00001  -0.00030  -2.57999
   D21        1.68746   0.00000  -0.00032   0.00000  -0.00032   1.68715
   D22        1.57206   0.00000  -0.00035   0.00002  -0.00033   1.57173
   D23       -0.51219   0.00000  -0.00030  -0.00001  -0.00031  -0.51250
   D24       -2.52822   0.00000  -0.00033   0.00001  -0.00032  -2.52854
   D25       -2.62884   0.00000  -0.00036   0.00003  -0.00034  -2.62917
   D26        1.57011   0.00000  -0.00032   0.00000  -0.00032   1.56979
   D27       -0.44593   0.00000  -0.00035   0.00002  -0.00033  -0.44626
   D28        0.32081   0.00000  -0.00050   0.00008  -0.00042   0.32038
   D29       -1.75925   0.00000  -0.00054   0.00008  -0.00045  -1.75970
   D30        2.41976   0.00000  -0.00049   0.00007  -0.00042   2.41934
   D31        2.46429   0.00000  -0.00054   0.00010  -0.00044   2.46384
   D32        0.38423   0.00000  -0.00058   0.00011  -0.00047   0.38376
   D33       -1.71995   0.00000  -0.00053   0.00009  -0.00044  -1.72039
   D34       -1.73378   0.00000  -0.00055   0.00009  -0.00046  -1.73424
   D35        2.46935   0.00000  -0.00059   0.00010  -0.00049   2.46886
   D36        0.36517   0.00000  -0.00054   0.00009  -0.00045   0.36471
   D37        0.10599   0.00000   0.00052  -0.00005   0.00046   0.10645
   D38        2.18701   0.00000   0.00050  -0.00004   0.00046   2.18746
   D39       -2.08966   0.00000   0.00043  -0.00003   0.00041  -2.08925
   D40        2.22941   0.00000   0.00057  -0.00005   0.00052   2.22993
   D41       -1.97276   0.00000   0.00055  -0.00004   0.00051  -1.97225
   D42        0.03376   0.00000   0.00048  -0.00002   0.00047   0.03423
   D43       -1.99909   0.00000   0.00054  -0.00004   0.00050  -1.99859
   D44        0.08193   0.00000   0.00052  -0.00003   0.00049   0.08242
   D45        2.08845   0.00000   0.00045  -0.00001   0.00044   2.08889
   D46        1.97365   0.00000   0.00003  -0.00008  -0.00005   1.97360
   D47       -1.16422   0.00000   0.00005  -0.00008  -0.00003  -1.16425
   D48       -0.07854   0.00000  -0.00003  -0.00007  -0.00009  -0.07864
   D49        3.06677   0.00000   0.00000  -0.00007  -0.00007   3.06670
   D50       -2.16829   0.00000  -0.00002  -0.00007  -0.00009  -2.16839
   D51        0.97702   0.00000   0.00000  -0.00007  -0.00008   0.97695
   D52       -2.14131   0.00000  -0.00056   0.00006  -0.00050  -2.14182
   D53        1.36641   0.00000  -0.00085   0.00010  -0.00075   1.36565
   D54        0.00049   0.00000  -0.00056   0.00006  -0.00050  -0.00001
   D55       -2.77497   0.00000  -0.00085   0.00009  -0.00075  -2.77572
   D56        2.06874   0.00000  -0.00061   0.00008  -0.00053   2.06820
   D57       -0.70673   0.00000  -0.00090   0.00012  -0.00078  -0.70751
   D58        0.08225   0.00000  -0.00045   0.00012  -0.00034   0.08192
   D59       -3.06304   0.00000  -0.00048   0.00012  -0.00035  -3.06339
   D60       -0.03011   0.00000   0.00011  -0.00008   0.00003  -0.03009
   D61        3.11508   0.00000   0.00013  -0.00009   0.00004   3.11512
   D62       -0.04461   0.00000   0.00057  -0.00010   0.00047  -0.04414
   D63       -3.04015   0.00000   0.00017  -0.00007   0.00010  -3.04005
   D64        1.37184   0.00000   0.00023  -0.00014   0.00009   1.37193
   D65        0.26680   0.00000   0.00009   0.00010   0.00019   0.26699
   D66       -1.82452   0.00000   0.00011   0.00011   0.00022  -1.82431
   D67        2.37256   0.00000   0.00011   0.00011   0.00023   2.37278
   D68       -1.76470   0.00000   0.00006   0.00011   0.00017  -1.76453
   D69        2.42716   0.00000   0.00008   0.00012   0.00020   2.42736
   D70        0.34106   0.00000   0.00009   0.00012   0.00021   0.34127
   D71        2.36018   0.00000   0.00007   0.00011   0.00017   2.36035
   D72        0.26885   0.00000   0.00009   0.00011   0.00020   0.26905
   D73       -1.81725   0.00000   0.00009   0.00012   0.00021  -1.81704
   D74       -0.64144   0.00000   0.00005  -0.00005   0.00000  -0.64144
   D75        1.33225   0.00000   0.00008  -0.00003   0.00006   1.33231
   D76       -2.86955   0.00000   0.00024   0.00002   0.00026  -2.86929
   D77        1.43778   0.00000   0.00006  -0.00006   0.00001   1.43779
   D78       -2.87171   0.00000   0.00010  -0.00004   0.00006  -2.87165
   D79       -0.79033   0.00000   0.00025   0.00001   0.00026  -0.79007
   D80       -2.78455   0.00000   0.00006  -0.00005   0.00001  -2.78455
   D81       -0.81086   0.00000   0.00009  -0.00003   0.00006  -0.81080
   D82        1.27052   0.00000   0.00025   0.00002   0.00026   1.27078
   D83        0.19381   0.00000  -0.00017  -0.00011  -0.00028   0.19353
   D84       -1.86638   0.00000  -0.00021  -0.00014  -0.00034  -1.86673
   D85        2.30118   0.00000  -0.00022  -0.00014  -0.00036   2.30082
   D86        2.29268   0.00000  -0.00019  -0.00012  -0.00031   2.29237
   D87        0.23249   0.00000  -0.00023  -0.00015  -0.00038   0.23212
   D88       -1.88313   0.00000  -0.00024  -0.00015  -0.00039  -1.88352
   D89       -1.90102   0.00000  -0.00019  -0.00012  -0.00031  -1.90133
   D90        2.32198   0.00000  -0.00023  -0.00015  -0.00037   2.32160
   D91        0.20635   0.00000  -0.00024  -0.00015  -0.00039   0.20597
   D92       -2.74549   0.00000   0.00020   0.00002   0.00023  -2.74526
   D93       -0.59599   0.00000   0.00020   0.00008   0.00027  -0.59571
   D94        1.39671   0.00000   0.00022   0.00006   0.00028   1.39700
   D95       -0.68250   0.00000   0.00022   0.00003   0.00025  -0.68225
   D96        1.46700   0.00000   0.00021   0.00008   0.00030   1.46730
   D97       -2.82348   0.00000   0.00024   0.00006   0.00030  -2.82318
   D98        1.43164   0.00000   0.00017   0.00004   0.00021   1.43185
   D99       -2.70205   0.00000   0.00017   0.00009   0.00026  -2.70179
   D100      -0.70934   0.00000   0.00019   0.00007   0.00026  -0.70908
   D101       2.52723   0.00001   0.00104   0.00027   0.00130   2.52853
   D102      -0.66528   0.00001   0.00117   0.00026   0.00143  -0.66385
   D103       0.41117   0.00001   0.00101   0.00021   0.00121   0.41239
   D104      -2.78134   0.00001   0.00114   0.00019   0.00134  -2.78000
   D105      -1.58090   0.00000   0.00103   0.00024   0.00126  -1.57964
   D106       1.50978   0.00001   0.00116   0.00023   0.00139   1.51117
   D107       0.78017   0.00000  -0.00016  -0.00002  -0.00018   0.77999
   D108      -1.18787   0.00000  -0.00014  -0.00003  -0.00017  -1.18803
   D109      -3.11911   0.00000  -0.00030  -0.00005  -0.00035  -3.11946
   D110       3.06288  -0.00001  -0.00021   0.00004  -0.00017   3.06271
   D111       1.09484  -0.00001  -0.00019   0.00003  -0.00016   1.09468
   D112      -0.83640  -0.00001  -0.00036   0.00002  -0.00034  -0.83674
   D113      -1.24513   0.00000  -0.00021   0.00000  -0.00021  -1.24534
   D114       3.07002   0.00000  -0.00019  -0.00001  -0.00020   3.06982
   D115       1.13877   0.00000  -0.00035  -0.00003  -0.00038   1.13839
   D116       0.05574   0.00001   0.00033   0.00009   0.00043   0.05617
   D117      -3.13652   0.00001   0.00047   0.00008   0.00055  -3.13596
   D118      -1.73849   0.00000  -0.00070   0.00009  -0.00061  -1.73909
   D119       1.04822   0.00000  -0.00044   0.00006  -0.00038   1.04784
   D120       2.37207   0.00000  -0.00054   0.00015  -0.00040   2.37167
   D121      -1.12440   0.00000  -0.00029   0.00011  -0.00017  -1.12458
   D122       0.38092   0.00000  -0.00063   0.00013  -0.00050   0.38042
   D123      -3.11555   0.00000  -0.00037   0.00010  -0.00028  -3.11583
         Item               Value     Threshold  Converged?
 Maximum Force            0.000026     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.006405     0.001800     NO 
 RMS     Displacement     0.000935     0.001200     YES
 Predicted change in Energy=-2.816365D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 10 01:20:31 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.904689   -1.232355    1.305826
      2          6           0       -2.391003   -1.769809   -0.014826
      3          6           0       -3.763663   -0.045890    0.880248
      4          1           0       -2.075783   -0.912096    1.930113
      5          1           0       -3.474218   -1.975720    1.851808
      6          6           0       -3.007950    0.533436   -0.339713
      7          1           0       -3.908376    0.680948    1.671694
      8          1           0       -4.742234   -0.378822    0.552595
      9          7           0       -2.098297   -0.537400   -0.808384
     10          1           0       -3.155077   -2.349327   -0.524020
     11          1           0       -1.495123   -2.370458    0.071735
     12          1           0       -2.262786   -0.720624   -1.787063
     13          6           0       -2.189962    1.753251    0.006176
     14          1           0       -3.698414    0.819238   -1.127606
     15          8           0       -0.970253    1.747111   -0.033102
     16          8           0       -2.797789    2.849135    0.362551
     17          1           0       -3.756345    2.785496    0.347983
     18          6           0        2.623489    1.371801   -1.245464
     19          6           0        3.985264    1.384698   -0.520983
     20          6           0        3.828685    0.411541    0.670664
     21          1           0        4.231905    2.379865   -0.168811
     22          1           0        4.775718    1.067481   -1.191520
     23          6           0        2.502228   -0.283160    0.361459
     24          1           0        3.764825    0.956730    1.608301
     25          1           0        4.653836   -0.288682    0.739011
     26          6           0        1.690824   -0.931647    1.452681
     27          7           0        1.680646    0.750224   -0.288492
     28          1           0        2.648534    0.748970   -2.131862
     29          1           0        2.264062    2.354908   -1.520535
     30          1           0        1.463822    1.451474    0.412042
     31          8           0        0.481289   -0.911288    1.414993
     32          8           0        2.309254   -1.571853    2.419812
     33          1           0        3.265396   -1.521521    2.358591
     34         29           0       -0.143502    0.026729   -0.739600
     35         17           0        0.547536   -1.533064   -2.244546
     36          1           0        2.666469   -1.066180   -0.378866
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515536   0.000000
     3  C    1.525338   2.378498   0.000000
     4  H    1.085995   2.148912   2.168288   0.000000
     5  H    1.083998   2.167966   2.179898   1.758706   0.000000
     6  C    2.415881   2.406473   1.547587   2.847913   3.363931
     7  H    2.191342   3.339608   1.084261   2.441919   2.697929
     8  H    2.161585   2.790179   1.084343   3.048262   2.417830
     9  N    2.367090   1.494739   2.422087   2.764105   3.322431
    10  H    2.158392   1.085784   2.765532   3.041921   2.426107
    11  H    2.192061   1.082069   3.347176   2.432603   2.690965
    12  H    3.199980   2.063505   3.134078   3.726799   4.035371
    13  C    3.333732   3.528854   2.545082   3.289171   4.354411
    14  H    3.280339   3.106568   2.187277   3.870413   4.091328
    15  O    3.796313   3.793098   3.442703   3.485368   4.866436
    16  O    4.190436   4.652154   3.095495   4.138285   5.094572
    17  H    4.217335   4.769339   2.880990   4.358854   5.001026
    18  C    6.622043   6.043949   6.879259   6.114215   7.614527
    19  C    7.593263   7.131893   8.003493   6.929605   8.518592
    20  C    6.960183   6.626666   7.609003   6.180693   7.773449
    21  H    8.133490   7.817060   8.421040   7.418181   9.079557
    22  H    8.397299   7.797225   8.857361   7.785010   9.305071
    23  C    5.570238   5.127907   6.291807   4.880002   6.387786
    24  H    7.026094   6.925517   7.629774   6.140747   7.814237
    25  H    7.638265   7.238216   8.422185   6.862590   8.375540
    26  C    4.607682   4.417851   5.555509   3.796795   5.284605
    27  N    5.243831   4.796226   5.624967   4.668648   6.211624
    28  H    6.825074   6.018557   7.128876   6.448097   7.796259
    29  H    6.897301   6.399225   6.918169   6.435413   7.940711
    30  H    5.204391   5.041683   5.457831   4.518829   6.180844
    31  O    3.402917   3.321371   4.365144   2.608441   4.119449
    32  O    5.342417   5.297081   6.448189   4.461348   5.825314
    33  H    6.265930   6.139186   7.332848   5.392883   6.773885
    34  Cu   3.659674   2.967172   3.966705   3.426729   4.671067
    35  Cl   4.961191   3.696311   5.528332   4.969425   5.757653
    36  H    5.822680   5.119145   6.631212   5.276749   6.596303
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208684   0.000000
     8  H    2.153176   1.752374   0.000000
     9  N    1.481152   3.303263   2.977887   0.000000
    10  H    2.892392   3.817223   2.749737   2.116772   0.000000
    11  H    3.300081   4.206512   3.839475   2.120974   1.763751
    12  H    2.054934   4.078648   3.426147   1.009177   2.245914
    13  C    1.508872   2.622352   3.370222   2.432898   4.247787
    14  H    1.085909   2.810568   2.312570   2.121967   3.270983
    15  O    2.391491   3.560281   4.369265   2.663182   4.668539
    16  O    2.428951   2.765554   3.773153   3.650890   5.285609
    17  H    2.470789   2.490873   3.320655   3.889466   5.242931
    18  C    5.765097   7.186956   7.781488   5.111883   6.910795
    19  C    7.047166   8.222691   8.968377   6.386452   8.057755
    20  C    6.911968   7.806199   8.608093   6.182005   7.604117
    21  H    7.473554   8.516921   9.416260   6.999353   8.778321
    22  H    7.848329   9.152097   9.783922   7.069265   8.661272
    23  C    5.614315   6.613778   7.247614   4.753736   6.087546
    24  H    7.060058   7.678417   8.675728   6.515289   7.960016
    25  H    7.780906   8.667269   9.398351   6.931637   8.174388
    26  C    5.238094   5.830907   6.519203   4.430043   5.422169
    27  N    4.693885   5.923199   6.575375   4.025999   5.748643
    28  H    5.937513   7.580550   7.943656   5.093009   6.772480
    29  H    5.701422   7.147829   7.801238   5.282308   7.244993
    30  H    4.626519   5.571441   6.471852   4.258375   6.054464
    31  O    4.164254   4.676566   5.320943   3.425998   4.364732
    32  O    6.349793   6.655352   7.391434   5.560382   6.255360
    33  H    7.131519   7.535629   8.287914   6.306142   7.086408
    34  Cu   2.936277   4.518475   4.794014   2.035730   3.842096
    35  Cl   4.532139   6.331977   6.094090   3.170857   4.163632
    36  H    5.895705   7.105339   7.498597   4.813221   5.963047
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601228   0.000000
    13  C    4.182353   3.056315   0.000000
    14  H    4.057964   2.206147   2.105533   0.000000
    15  O    4.152211   3.291920   1.220357   3.082491   0.000000
    16  O    5.387547   4.201219   1.302851   2.674355   2.170458
    17  H    5.636781   4.368297   1.906809   2.459043   2.997629
    18  C    5.718608   5.342963   4.988127   6.347099   3.811254
    19  C    6.669869   6.713678   6.208634   7.728301   4.992646
    20  C    6.036652   6.665451   6.202083   7.749659   5.030789
    21  H    7.444614   7.376502   6.454738   8.139091   5.242255
    22  H    7.262141   7.286462   7.101088   8.478008   5.900848
    23  C    4.518802   5.245272   5.127362   6.471519   4.041757
    24  H    6.410793   7.118575   6.217776   7.950096   5.073447
    25  H    6.526006   7.376129   7.179422   8.629706   6.030836
    26  C    3.758650   5.115809   4.935742   6.226345   4.057662
    27  N    4.466982   4.467635   4.009301   5.444553   2.843637
    28  H    5.635296   5.138059   5.384313   6.426291   4.300778
    29  H    6.244668   5.479259   4.746700   6.169586   3.611463
    30  H    4.845445   4.841661   3.688622   5.423921   2.492042
    31  O    2.799951   4.221310   4.027420   5.189359   3.357236
    32  O    4.541423   6.271039   6.093020   7.375199   5.271382
    33  H    5.349107   6.956197   6.783724   8.131874   5.860449
    34  Cu   2.869086   2.479330   2.779398   3.662788   2.035281
    35  Cl   3.199819   2.960955   4.833167   4.980860   4.237182
    36  H    4.384408   5.138092   5.628710   6.680356   4.610847
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960776   0.000000
    18  C    5.844526   6.726060   0.000000
    19  C    6.995357   7.915165   1.542553   0.000000
    20  C    7.067316   7.954399   2.458890   1.546471   0.000000
    21  H    7.065349   8.015220   2.182287   1.084073   2.177522
    22  H    7.933942   8.838424   2.174307   1.084004   2.189716
    23  C    6.156416   6.970407   2.309935   2.399969   1.528956
    24  H    6.942694   7.842244   3.101436   2.183025   1.086495
    25  H    8.094093   8.962958   3.289020   2.198812   1.084370
    26  C    5.969116   6.686491   3.668204   3.811202   2.643133
    27  N    4.988553   5.840231   1.480239   2.401640   2.376712
    28  H    6.347852   7.163766   1.083628   2.187677   3.059537
    29  H    5.423339   6.318391   1.082290   2.214260   3.320553
    30  H    4.485224   5.388308   2.024475   2.689361   2.596328
    31  O    5.099095   5.723833   4.108472   4.614910   3.675454
    32  O    7.061115   7.750513   4.711485   4.494272   3.049925
    33  H    7.736215   8.479256   4.666108   4.154066   2.627379
    34  Cu   4.028145   4.673999   3.117909   4.351848   4.232635
    35  Cl   6.098509   6.625297   3.707558   4.827212   4.800612
    36  H    6.762952   7.524378   2.587778   2.786794   2.153118
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750434   0.000000
    23  C    3.219421   3.066713   0.000000
    24  H    2.324135   2.978786   2.164738   0.000000
    25  H    2.850142   2.362411   2.184489   1.759846   0.000000
    26  C    4.477995   4.528231   1.506545   2.809211   3.114830
    27  N    3.029683   3.239689   1.471501   2.825645   3.312846
    28  H    3.003407   2.347468   2.702471   3.908720   3.652379
    29  H    2.387507   2.841502   3.249312   3.741231   4.219614
    30  H    2.976840   3.699664   2.022326   2.640155   3.648457
    31  O    5.235193   5.399218   2.364038   3.782654   4.272557
    32  O    5.100356   5.107959   2.436142   3.028361   3.157323
    33  H    4.747916   4.646212   2.470728   2.637061   2.463878
    34  Cu   5.000723   5.048378   2.882404   4.653231   5.029933
    35  Cl   5.761446   5.074369   3.489175   5.603075   5.226069
    36  H    3.790770   3.108351   1.090035   3.040951   2.409103
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420842   0.000000
    28  H    4.073160   2.082024   0.000000
    29  H    4.468787   2.105544   1.760846   0.000000
    30  H    2.610312   1.014648   2.892836   2.278471   0.000000
    31  O    1.210294   2.664759   4.475890   4.739582   2.748441
    32  O    1.314405   3.622444   5.120456   5.563077   3.726446
    33  H    1.909948   3.831358   5.069498   5.574674   3.984146
    34  Cu   3.014852   2.013569   3.202419   3.438988   2.437144
    35  Cl   3.916414   3.213019   3.103960   4.311261   4.099330
    36  H    2.079554   2.068657   2.523507   3.628937   2.900083
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188027   0.000000
    33  H    3.002335   0.959422   0.000000
    34  Cu   2.431566   4.307362   4.859676   0.000000
    35  Cl   3.712576   4.986120   5.345630   2.274939   0.000000
    36  H    2.831419   2.866340   2.838964   3.036531   2.861577
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.88D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.879845   -1.694324    0.838717
      2          6           0       -2.334140   -1.748179   -0.574137
      3          6           0       -3.761768   -0.449988    0.816485
      4          1           0       -2.068154   -1.586642    1.552123
      5          1           0       -3.438543   -2.588158    1.091637
      6          6           0       -3.003245    0.518794   -0.122200
      7          1           0       -3.935763   -0.033448    1.802306
      8          1           0       -4.726996   -0.671853    0.374999
      9          7           0       -2.060721   -0.315817   -0.902510
     10          1           0       -3.076250   -2.137453   -1.264547
     11          1           0       -1.424985   -2.326356   -0.674245
     12          1           0       -2.206587   -0.163266   -1.889369
     13          6           0       -2.220766    1.566937    0.630008
     14          1           0       -3.689222    1.039400   -0.783715
     15          8           0       -1.000842    1.596940    0.617540
     16          8           0       -2.860599    2.468394    1.319506
     17          1           0       -3.816977    2.395565    1.263574
     18          6           0        2.618090    1.716606   -0.571860
     19          6           0        3.968611    1.511060    0.144598
     20          6           0        3.819140    0.191925    0.937766
     21          1           0        4.185452    2.334903    0.815029
     22          1           0        4.776204    1.451777   -0.576057
     23          6           0        2.514866   -0.383333    0.384907
     24          1           0        3.728370    0.389843    2.002219
     25          1           0        4.660323   -0.475247    0.785608
     26          6           0        1.704232   -1.375121    1.177942
     27          7           0        1.677327    0.792746    0.100862
     28          1           0        2.671250    1.427654   -1.614898
     29          1           0        2.238393    2.728188   -0.509537
     30          1           0        1.433186    1.214333    0.990902
     31          8           0        0.495228   -1.365733    1.122894
     32          8           0        2.324418   -2.290987    1.888027
     33          1           0        3.279799   -2.205321    1.868057
     34         29           0       -0.121689    0.228724   -0.606162
     35         17           0        0.629264   -0.723001   -2.531165
     36          1           0        2.709043   -0.869573   -0.571150
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5133029      0.2435144      0.2353029
 Leave Link  202 at Thu Mar 10 01:20:32 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.5357709286 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2499
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       7.36%
 GePol: Cavity surface area                          =    331.876 Ang**2
 GePol: Cavity volume                                =    367.820 Ang**3
 Leave Link  301 at Thu Mar 10 01:20:32 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.92D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.67D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Mar 10 01:20:33 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 10 01:20:33 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000121   -0.000014    0.000051 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Thu Mar 10 01:20:35 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18735003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for   2479.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.80D-15 for   1621   1113.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   2479.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.22D-11 for   2163   2126.
 E= -2902.32439676875    
 DIIS: error= 5.60D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32439676875     IErMin= 1 ErrMin= 5.60D-05
 ErrMax= 5.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 RMSDP=2.27D-05 MaxDP=1.50D-03              OVMax= 2.90D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.10D-05    CP:  1.00D+00
 E= -2902.32439983847     Delta-E=       -0.000003069714 Rises=F Damp=F
 DIIS: error= 4.64D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32439983847     IErMin= 2 ErrMin= 4.64D-06
 ErrMax= 4.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 1.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-01 0.106D+01
 Coeff:     -0.645D-01 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.61D-06 MaxDP=7.14D-04 DE=-3.07D-06 OVMax= 9.30D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.45D-06    CP:  1.00D+00  1.09D+00
 E= -2902.32439996176     Delta-E=       -0.000000123289 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32439996176     IErMin= 3 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 2.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-01 0.202D+00 0.820D+00
 Coeff:     -0.213D-01 0.202D+00 0.820D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=9.45D-05 DE=-1.23D-07 OVMax= 3.73D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.00D+00  1.08D+00  1.06D+00
 E= -2902.32439996844     Delta-E=       -0.000000006681 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32439996844     IErMin= 4 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 3.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-02-0.106D+00 0.476D+00 0.629D+00
 Coeff:      0.106D-02-0.106D+00 0.476D+00 0.629D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.14D-07 MaxDP=8.29D-05 DE=-6.68D-09 OVMax= 1.96D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.94D-07    CP:  1.00D+00  1.08D+00  1.18D+00  8.41D-01
 E= -2902.32439997433     Delta-E=       -0.000000005894 Rises=F Damp=F
 DIIS: error= 2.93D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32439997433     IErMin= 5 ErrMin= 2.93D-07
 ErrMax= 2.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-10 BMatP= 2.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-02-0.463D-01 0.138D+00 0.223D+00 0.684D+00
 Coeff:      0.117D-02-0.463D-01 0.138D+00 0.223D+00 0.684D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.93D-07 MaxDP=2.07D-05 DE=-5.89D-09 OVMax= 5.86D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.00D+00  1.08D+00  1.21D+00  8.51D-01  9.91D-01
 E= -2902.32439997442     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 1.79D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32439997442     IErMin= 6 ErrMin= 1.79D-07
 ErrMax= 1.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 6.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.744D-04 0.139D-01-0.838D-01-0.996D-01 0.204D+00 0.965D+00
 Coeff:      0.744D-04 0.139D-01-0.838D-01-0.996D-01 0.204D+00 0.965D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-07 MaxDP=1.12D-05 DE=-8.55D-11 OVMax= 5.64D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.57D-08    CP:  1.00D+00  1.08D+00  1.21D+00  9.09D-01  1.27D+00
                    CP:  1.18D+00
 E= -2902.32439997463     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 1.73D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32439997463     IErMin= 7 ErrMin= 1.73D-07
 ErrMax= 1.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-03 0.118D-01-0.504D-01-0.681D-01-0.140D-01 0.373D+00
 Coeff-Com:  0.748D+00
 Coeff:     -0.135D-03 0.118D-01-0.504D-01-0.681D-01-0.140D-01 0.373D+00
 Coeff:      0.748D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.94D-08 MaxDP=6.37D-06 DE=-2.16D-10 OVMax= 3.05D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.65D-08    CP:  1.00D+00  1.08D+00  1.21D+00  9.15D-01  1.29D+00
                    CP:  1.39D+00  1.14D+00
 E= -2902.32439997476     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32439997476     IErMin= 8 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 5.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.767D-04-0.320D-03 0.103D-01 0.921D-02-0.715D-01-0.194D+00
 Coeff-Com:  0.240D+00 0.101D+01
 Coeff:     -0.767D-04-0.320D-03 0.103D-01 0.921D-02-0.715D-01-0.194D+00
 Coeff:      0.240D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.48D-08 MaxDP=8.80D-06 DE=-1.28D-10 OVMax= 3.90D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.38D-08    CP:  1.00D+00  1.08D+00  1.21D+00  9.19D-01  1.33D+00
                    CP:  1.45D+00  1.70D+00  1.45D+00
 E= -2902.32439997474     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -2902.32439997476     IErMin= 9 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 3.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.694D-04-0.985D-02 0.463D-01 0.599D-01-0.303D-01-0.410D+00
 Coeff-Com: -0.452D+00 0.553D+00 0.124D+01
 Coeff:      0.694D-04-0.985D-02 0.463D-01 0.599D-01-0.303D-01-0.410D+00
 Coeff:     -0.452D+00 0.553D+00 0.124D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.73D-08 MaxDP=6.01D-06 DE= 2.09D-11 OVMax= 6.09D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00  1.08D+00  1.21D+00  9.27D-01  1.34D+00
                    CP:  1.65D+00  2.33D+00  2.87D+00  1.57D+00
 E= -2902.32439997491     Delta-E=       -0.000000000175 Rises=F Damp=F
 DIIS: error= 8.93D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32439997491     IErMin=10 ErrMin= 8.93D-08
 ErrMax= 8.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 2.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.654D-02 0.200D-01 0.306D-01 0.593D-01-0.701D-01
 Coeff-Com: -0.581D+00-0.701D+00 0.875D+00 0.137D+01
 Coeff:      0.134D-03-0.654D-02 0.200D-01 0.306D-01 0.593D-01-0.701D-01
 Coeff:     -0.581D+00-0.701D+00 0.875D+00 0.137D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.45D-05 DE=-1.75D-10 OVMax= 8.87D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.42D-08    CP:  1.00D+00  1.08D+00  1.20D+00  9.32D-01  1.35D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
 E= -2902.32439997497     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 3.29D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32439997497     IErMin=11 ErrMin= 3.29D-08
 ErrMax= 3.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 1.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.852D-05 0.203D-02-0.120D-01-0.146D-01 0.248D-01 0.134D+00
 Coeff-Com:  0.383D-01-0.362D+00-0.315D+00 0.346D+00 0.116D+01
 Coeff:      0.852D-05 0.203D-02-0.120D-01-0.146D-01 0.248D-01 0.134D+00
 Coeff:      0.383D-01-0.362D+00-0.315D+00 0.346D+00 0.116D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.31D-08 MaxDP=5.59D-06 DE=-6.00D-11 OVMax= 4.35D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.49D-08    CP:  1.00D+00  1.08D+00  1.20D+00  9.37D-01  1.35D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.68D+00
 E= -2902.32439997492     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 8.27D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2902.32439997497     IErMin=12 ErrMin= 8.27D-09
 ErrMax= 8.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-13 BMatP= 2.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.169D-02-0.749D-02-0.996D-02 0.264D-02 0.639D-01
 Coeff-Com:  0.914D-01-0.634D-01-0.239D+00-0.400D-01 0.498D+00 0.703D+00
 Coeff:     -0.133D-04 0.169D-02-0.749D-02-0.996D-02 0.264D-02 0.639D-01
 Coeff:      0.914D-01-0.634D-01-0.239D+00-0.400D-01 0.498D+00 0.703D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.83D-09 MaxDP=9.19D-07 DE= 5.73D-11 OVMax= 6.60D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32439997     A.U. after   12 cycles
            NFock= 12  Conv=0.98D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892822051239D+03 PE=-1.122596626372D+04 EE= 3.249284041576D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Mar 10 01:32:27 2022, MaxMem=  1073741824 cpu:      2846.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.79172331D+02


 **** Warning!!: The largest beta MO coefficient is  0.80151594D+02

 Leave Link  801 at Thu Mar 10 01:32:27 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Mar 10 01:32:28 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Mar 10 01:32:29 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Mar 10 02:07:06 2022, MaxMem=  1073741824 cpu:      8309.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.65D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.08D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.19D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.94D-03 4.85D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.74D-05 6.94D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.70D-07 4.18D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.38D-09 3.15D-06.
     40 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.61D-11 3.26D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.89D-13 2.28D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 6.53D-15 3.77D-09.
      3 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 6.23D-15 5.33D-09.
      2 vectors produced by pass 11 Test12= 6.72D-14 1.00D-09 XBig12= 4.58D-15 3.88D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   807 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Mar 10 04:37:18 2022, MaxMem=  1073741824 cpu:     36041.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Thu Mar 10 04:37:58 2022, MaxMem=  1073741824 cpu:       158.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 10 04:37:59 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 10 05:02:53 2022, MaxMem=  1073741824 cpu:      5975.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62203596D+00 1.62907558D+00 1.93682456D+00
 Polarizability= 2.28982810D+02-4.69847709D-01 1.94957825D+02
                -4.06554254D+00 3.06070176D+00 1.89595211D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000819    0.000002642    0.000004910
      2        6          -0.000000996    0.000001029    0.000004867
      3        6           0.000000647    0.000002404    0.000004280
      4        1           0.000001701    0.000003008    0.000003409
      5        1           0.000001021    0.000003453    0.000006348
      6        6          -0.000000430    0.000000654    0.000002804
      7        1           0.000001845    0.000003328    0.000003789
      8        1           0.000000235    0.000002495    0.000005897
      9        7          -0.000001287   -0.000000250    0.000003286
     10        1          -0.000001703    0.000000487    0.000006372
     11        1          -0.000000778    0.000000415    0.000004492
     12        1          -0.000002382   -0.000001574    0.000003711
     13        6           0.000000115    0.000000930    0.000000957
     14        1          -0.000001135   -0.000000089    0.000003301
     15        8           0.000000508    0.000000517   -0.000000672
     16        8           0.000001325    0.000001507    0.000000034
     17        1           0.000001485    0.000002096    0.000001066
     18        6          -0.000001115   -0.000002506   -0.000004663
     19        6          -0.000000425   -0.000001884   -0.000005652
     20        6           0.000000589    0.000000815   -0.000005547
     21        1           0.000000555   -0.000002172   -0.000007475
     22        1          -0.000001134   -0.000003665   -0.000006593
     23        6          -0.000001398    0.000002305   -0.000002182
     24        1           0.000002532    0.000001989   -0.000005665
     25        1           0.000002636    0.000002037   -0.000005771
     26        6           0.000001970    0.000002405    0.000000210
     27        7          -0.000000595   -0.000001204   -0.000002500
     28        1          -0.000002401   -0.000003823   -0.000003849
     29        1          -0.000000856   -0.000002502   -0.000005096
     30        1           0.000000243   -0.000001762   -0.000002436
     31        8           0.000000738    0.000000897   -0.000000108
     32        8           0.000000914   -0.000000421   -0.000000702
     33        1           0.000001610   -0.000007727   -0.000000981
     34       29          -0.000000622   -0.000001089    0.000000684
     35       17          -0.000003490   -0.000002442    0.000000969
     36        1          -0.000000743   -0.000002304   -0.000001493
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007727 RMS     0.000002835
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Mar 10 05:02:53 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000013528 RMS     0.000002075
 Search for a local minimum.
 Step number  10 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20746D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.25D-07 DEPred=-2.82D-08 R= 4.44D+00
 Trust test= 4.44D+00 RLast= 4.87D-03 DXMaxT set to 5.56D-01
 ITU=  0 -1  1  1  1  0  1  1  1  0
     Eigenvalues ---    0.00059   0.00107   0.00328   0.00408   0.00499
     Eigenvalues ---    0.00583   0.00637   0.00973   0.01296   0.01371
     Eigenvalues ---    0.01438   0.01769   0.01820   0.01890   0.01986
     Eigenvalues ---    0.02544   0.02927   0.03363   0.03564   0.03733
     Eigenvalues ---    0.03765   0.04168   0.04208   0.04249   0.04314
     Eigenvalues ---    0.04416   0.04500   0.04512   0.04606   0.04621
     Eigenvalues ---    0.04806   0.04912   0.05020   0.05256   0.05450
     Eigenvalues ---    0.05500   0.05692   0.05809   0.06245   0.06442
     Eigenvalues ---    0.06503   0.06528   0.06552   0.06741   0.07029
     Eigenvalues ---    0.07172   0.07276   0.07575   0.08320   0.08784
     Eigenvalues ---    0.09085   0.09654   0.09699   0.10304   0.10449
     Eigenvalues ---    0.10772   0.12181   0.15520   0.16999   0.17368
     Eigenvalues ---    0.17753   0.19198   0.21322   0.22292   0.23517
     Eigenvalues ---    0.23799   0.24388   0.24900   0.25137   0.25532
     Eigenvalues ---    0.25840   0.25942   0.28616   0.30033   0.30196
     Eigenvalues ---    0.31167   0.32074   0.32335   0.34354   0.35459
     Eigenvalues ---    0.35707   0.35839   0.35885   0.36019   0.36031
     Eigenvalues ---    0.36242   0.36490   0.36523   0.36709   0.36717
     Eigenvalues ---    0.36828   0.37252   0.37271   0.41420   0.45603
     Eigenvalues ---    0.47528   0.50975   0.53059   0.55432   0.56057
     Eigenvalues ---    0.81562   0.91054
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-3.62761409D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.15D-06 SmlDif=  1.00D-05
 RMS Error=  0.1138508398D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.72527    0.39956   -0.09603   -0.10368    0.07489
 Iteration  1 RMS(Cart)=  0.00033654 RMS(Int)=  0.00000010
 Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000010
 ITry= 1 IFail=0 DXMaxC= 1.90D-03 DCOld= 1.00D+10 DXMaxT= 5.56D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86395   0.00000   0.00000   0.00000   0.00000   2.86395
    R2        2.88247   0.00000   0.00000   0.00000   0.00000   2.88247
    R3        2.05223   0.00000   0.00000   0.00000   0.00000   2.05224
    R4        2.04846   0.00000   0.00000   0.00000   0.00000   2.04846
    R5        2.82465   0.00000   0.00000   0.00000   0.00000   2.82465
    R6        2.05184   0.00000   0.00000   0.00000   0.00000   2.05183
    R7        2.04481   0.00000   0.00000   0.00000   0.00000   2.04481
    R8        2.92452   0.00000   0.00000   0.00001   0.00000   2.92452
    R9        2.04896   0.00000   0.00000   0.00000   0.00000   2.04896
   R10        2.04911   0.00000   0.00000   0.00000   0.00000   2.04911
   R11        2.79897   0.00000   0.00000   0.00000   0.00000   2.79897
   R12        2.85135   0.00000   0.00000   0.00000   0.00000   2.85135
   R13        2.05207   0.00000   0.00000   0.00000   0.00000   2.05207
   R14        1.90707   0.00000   0.00000   0.00000   0.00000   1.90707
   R15        3.84697   0.00000  -0.00002   0.00001  -0.00001   3.84696
   R16        2.30614   0.00000   0.00000   0.00000   0.00000   2.30614
   R17        2.46203   0.00000   0.00000   0.00000   0.00000   2.46203
   R18        3.84612   0.00000   0.00002  -0.00001   0.00001   3.84613
   R19        1.81560   0.00000   0.00000   0.00000   0.00000   1.81560
   R20        2.91500   0.00000   0.00000   0.00000   0.00000   2.91500
   R21        2.79725   0.00000   0.00000   0.00000   0.00000   2.79725
   R22        2.04776   0.00000   0.00000   0.00000   0.00000   2.04776
   R23        2.04523   0.00000   0.00000   0.00000   0.00000   2.04523
   R24        2.92241   0.00000   0.00000   0.00000   0.00000   2.92241
   R25        2.04860   0.00000   0.00000   0.00000   0.00000   2.04860
   R26        2.04847   0.00000   0.00000   0.00000   0.00000   2.04847
   R27        2.88931   0.00001   0.00000   0.00000   0.00001   2.88931
   R28        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R29        2.04916   0.00000   0.00000   0.00000   0.00000   2.04916
   R30        2.84696   0.00001  -0.00001   0.00000   0.00000   2.84696
   R31        2.78073   0.00000  -0.00001   0.00000   0.00000   2.78073
   R32        2.05987   0.00000   0.00000   0.00000   0.00000   2.05987
   R33        2.28712   0.00000   0.00000   0.00000   0.00000   2.28712
   R34        2.48387   0.00001   0.00000   0.00000   0.00000   2.48387
   R35        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R36        3.80509   0.00000  -0.00003   0.00000  -0.00002   3.80507
   R37        1.81304   0.00000   0.00000   0.00000   0.00000   1.81304
   R38        4.29901   0.00000   0.00000   0.00000   0.00000   4.29901
    A1        1.79629   0.00000  -0.00001   0.00000  -0.00001   1.79629
    A2        1.92496   0.00000   0.00000   0.00000   0.00000   1.92496
    A3        1.95390   0.00000   0.00000   0.00000   0.00000   1.95390
    A4        1.93995   0.00000   0.00000   0.00000   0.00000   1.93995
    A5        1.95851   0.00000   0.00000   0.00000   0.00000   1.95851
    A6        1.88990   0.00000   0.00000   0.00000   0.00000   1.88990
    A7        1.80968   0.00000   0.00000   0.00000  -0.00001   1.80967
    A8        1.93844   0.00000   0.00000   0.00000   0.00000   1.93844
    A9        1.99080   0.00000   0.00000   0.00000   0.00000   1.99080
   A10        1.90592   0.00000   0.00000   0.00000   0.00000   1.90593
   A11        1.91560   0.00000   0.00000   0.00000   0.00000   1.91560
   A12        1.90061   0.00000   0.00000   0.00000   0.00000   1.90061
   A13        1.80917   0.00000  -0.00001   0.00000  -0.00001   1.80917
   A14        1.97461   0.00000   0.00000   0.00000   0.00001   1.97462
   A15        1.93231   0.00000   0.00000   0.00000   0.00000   1.93231
   A16        1.97104   0.00000   0.00000   0.00000   0.00000   1.97104
   A17        1.89381   0.00000   0.00000   0.00000   0.00000   1.89381
   A18        1.88172   0.00000   0.00000   0.00000   0.00000   1.88172
   A19        1.85323   0.00000   0.00000   0.00000   0.00000   1.85323
   A20        1.96779   0.00000  -0.00001   0.00000  -0.00001   1.96778
   A21        1.93905   0.00000   0.00001   0.00000   0.00001   1.93906
   A22        1.90082   0.00000   0.00000   0.00000   0.00000   1.90082
   A23        1.92965   0.00000   0.00000   0.00000   0.00000   1.92965
   A24        1.87366   0.00000   0.00000   0.00001   0.00000   1.87366
   A25        1.88371   0.00000   0.00000   0.00000   0.00000   1.88371
   A26        1.91054   0.00000   0.00001   0.00000   0.00001   1.91055
   A27        1.98077   0.00000  -0.00002   0.00000  -0.00002   1.98074
   A28        1.91561   0.00000   0.00000   0.00000   0.00000   1.91561
   A29        1.95919   0.00000   0.00000   0.00000   0.00000   1.95918
   A30        1.81274   0.00000   0.00001   0.00000   0.00001   1.81275
   A31        2.12985   0.00000   0.00000   0.00000   0.00000   2.12985
   A32        2.08265   0.00000   0.00000   0.00000   0.00000   2.08265
   A33        2.07068   0.00000   0.00000   0.00000   0.00000   2.07068
   A34        2.00581   0.00000  -0.00001   0.00000  -0.00001   2.00580
   A35        1.98843   0.00000   0.00000   0.00000   0.00000   1.98843
   A36        1.83608   0.00000   0.00000   0.00000   0.00000   1.83607
   A37        1.94828   0.00000   0.00000   0.00000   0.00000   1.94828
   A38        1.98772   0.00000   0.00000   0.00000   0.00000   1.98772
   A39        1.87779   0.00000   0.00000   0.00000   0.00000   1.87780
   A40        1.91157   0.00000   0.00000   0.00000   0.00000   1.91157
   A41        1.89850   0.00000   0.00000   0.00000   0.00000   1.89850
   A42        1.84134   0.00000   0.00000   0.00000   0.00000   1.84134
   A43        1.94024   0.00000   0.00001   0.00000   0.00000   1.94025
   A44        1.92919   0.00000   0.00000   0.00000   0.00000   1.92919
   A45        1.92877   0.00000   0.00001   0.00000   0.00000   1.92878
   A46        1.94586   0.00000  -0.00001   0.00000  -0.00001   1.94585
   A47        1.87935   0.00000   0.00000   0.00000   0.00000   1.87935
   A48        1.79049   0.00000  -0.00001   0.00000  -0.00001   1.79048
   A49        1.93390   0.00000   0.00000   0.00000   0.00000   1.93390
   A50        1.95829   0.00000  -0.00001   0.00000  -0.00001   1.95828
   A51        1.93000   0.00000  -0.00001   0.00001  -0.00001   1.92999
   A52        1.96007   0.00000   0.00003   0.00000   0.00003   1.96009
   A53        1.89058   0.00000   0.00000   0.00000   0.00000   1.89058
   A54        2.11338   0.00001   0.00000   0.00001   0.00001   2.11339
   A55        1.82826   0.00000  -0.00002   0.00000  -0.00002   1.82824
   A56        1.91030   0.00000   0.00000   0.00000   0.00000   1.91030
   A57        1.89812   0.00000   0.00000   0.00000   0.00000   1.89811
   A58        1.83784   0.00000   0.00001   0.00000   0.00001   1.83785
   A59        1.86357   0.00000   0.00001   0.00000   0.00001   1.86358
   A60        2.10418  -0.00001   0.00001  -0.00001   0.00001   2.10419
   A61        2.08197   0.00001  -0.00001   0.00001   0.00000   2.08198
   A62        2.09591  -0.00001  -0.00001  -0.00001  -0.00001   2.09590
   A63        1.79755   0.00000   0.00000   0.00000   0.00000   1.79755
   A64        1.86738   0.00000   0.00000   0.00000   0.00000   1.86738
   A65        2.19331   0.00000   0.00002  -0.00001   0.00001   2.19332
   A66        1.87519   0.00000  -0.00001   0.00000  -0.00001   1.87518
   A67        1.93096   0.00000   0.00004   0.00001   0.00005   1.93101
   A68        1.78177   0.00000  -0.00006   0.00000  -0.00005   1.78172
   A69        1.97838   0.00001   0.00000   0.00001   0.00002   1.97839
   A70        1.42620   0.00000   0.00001   0.00000   0.00000   1.42620
   A71        1.65021   0.00000   0.00003  -0.00001   0.00002   1.65023
   A72        1.55731   0.00000   0.00000   0.00000   0.00000   1.55730
   A73        2.77230   0.00000  -0.00015  -0.00001  -0.00016   2.77214
   A74        1.69046   0.00000   0.00003   0.00000   0.00003   1.69049
   A75        2.98351   0.00000   0.00000   0.00000   0.00000   2.98351
   A76        2.99592   0.00000  -0.00012   0.00002  -0.00010   2.99581
    D1        0.68717   0.00000   0.00001   0.00002   0.00002   0.68719
    D2       -1.35773   0.00000   0.00001   0.00002   0.00003  -1.35770
    D3        2.76978   0.00000   0.00001   0.00001   0.00002   2.76981
    D4       -1.38373   0.00000   0.00001   0.00002   0.00003  -1.38370
    D5        2.85456   0.00000   0.00001   0.00002   0.00003   2.85459
    D6        0.69888   0.00000   0.00001   0.00002   0.00003   0.69891
    D7        2.79391   0.00000   0.00001   0.00002   0.00003   2.79394
    D8        0.74901   0.00000   0.00001   0.00002   0.00003   0.74904
    D9       -1.40666   0.00000   0.00001   0.00002   0.00003  -1.40664
   D10       -0.61700   0.00000  -0.00004   0.00000  -0.00004  -0.61704
   D11       -2.75810   0.00000  -0.00004   0.00001  -0.00003  -2.75814
   D12        1.41064   0.00000  -0.00004   0.00000  -0.00004   1.41060
   D13        1.44339   0.00000  -0.00004   0.00000  -0.00004   1.44334
   D14       -0.69772   0.00000  -0.00004   0.00000  -0.00004  -0.69775
   D15       -2.81216   0.00000  -0.00004   0.00000  -0.00004  -2.81220
   D16       -2.72058   0.00000  -0.00004   0.00000  -0.00004  -2.72062
   D17        1.42150   0.00000  -0.00004   0.00000  -0.00004   1.42146
   D18       -0.69295   0.00000  -0.00004   0.00000  -0.00004  -0.69299
   D19       -0.49577   0.00000   0.00003  -0.00003   0.00000  -0.49577
   D20       -2.57999   0.00000   0.00002  -0.00003  -0.00001  -2.58000
   D21        1.68715   0.00000   0.00001  -0.00003  -0.00002   1.68713
   D22        1.57173   0.00000   0.00002  -0.00003  -0.00001   1.57172
   D23       -0.51250   0.00000   0.00002  -0.00003  -0.00002  -0.51251
   D24       -2.52854   0.00000   0.00001  -0.00003  -0.00002  -2.52856
   D25       -2.62917   0.00000   0.00003  -0.00003   0.00000  -2.62917
   D26        1.56979   0.00000   0.00002  -0.00003  -0.00001   1.56978
   D27       -0.44626   0.00000   0.00002  -0.00003  -0.00001  -0.44628
   D28        0.32038   0.00000   0.00006  -0.00002   0.00003   0.32042
   D29       -1.75970   0.00000   0.00006  -0.00002   0.00004  -1.75966
   D30        2.41934   0.00000   0.00006  -0.00002   0.00004   2.41938
   D31        2.46384   0.00000   0.00006  -0.00002   0.00004   2.46388
   D32        0.38376   0.00000   0.00006  -0.00002   0.00004   0.38380
   D33       -1.72039   0.00000   0.00006  -0.00002   0.00004  -1.72035
   D34       -1.73424   0.00000   0.00006  -0.00002   0.00004  -1.73420
   D35        2.46886   0.00000   0.00006  -0.00002   0.00004   2.46890
   D36        0.36471   0.00000   0.00006  -0.00002   0.00004   0.36476
   D37        0.10645   0.00000  -0.00005   0.00003  -0.00002   0.10643
   D38        2.18746   0.00000  -0.00004   0.00003  -0.00001   2.18745
   D39       -2.08925   0.00000  -0.00002   0.00003   0.00001  -2.08924
   D40        2.22993   0.00000  -0.00006   0.00002  -0.00004   2.22989
   D41       -1.97225   0.00000  -0.00005   0.00003  -0.00003  -1.97227
   D42        0.03423   0.00000  -0.00003   0.00002  -0.00001   0.03422
   D43       -1.99859   0.00000  -0.00006   0.00003  -0.00003  -1.99862
   D44        0.08242   0.00000  -0.00005   0.00003  -0.00002   0.08240
   D45        2.08889   0.00000  -0.00003   0.00003   0.00000   2.08889
   D46        1.97360   0.00000  -0.00001  -0.00004  -0.00006   1.97354
   D47       -1.16425   0.00000  -0.00001  -0.00004  -0.00005  -1.16430
   D48       -0.07864   0.00000  -0.00001  -0.00004  -0.00005  -0.07868
   D49        3.06670   0.00000   0.00000  -0.00003  -0.00004   3.06666
   D50       -2.16839   0.00000  -0.00001  -0.00004  -0.00005  -2.16844
   D51        0.97695   0.00000  -0.00001  -0.00003  -0.00004   0.97690
   D52       -2.14182   0.00000   0.00006  -0.00001   0.00005  -2.14176
   D53        1.36565   0.00000   0.00022   0.00000   0.00022   1.36587
   D54       -0.00001   0.00000   0.00004  -0.00001   0.00003   0.00003
   D55       -2.77572   0.00000   0.00021   0.00000   0.00020  -2.77552
   D56        2.06820   0.00000   0.00005  -0.00001   0.00005   2.06825
   D57       -0.70751   0.00000   0.00022   0.00000   0.00021  -0.70730
   D58        0.08192   0.00000   0.00004   0.00003   0.00008   0.08199
   D59       -3.06339   0.00000   0.00004   0.00003   0.00007  -3.06332
   D60       -0.03009   0.00000   0.00000  -0.00002  -0.00002  -0.03011
   D61        3.11512   0.00000   0.00000  -0.00001  -0.00001   3.11511
   D62       -0.04414   0.00000  -0.00005  -0.00001  -0.00006  -0.04420
   D63       -3.04005   0.00000   0.00008  -0.00003   0.00004  -3.04001
   D64        1.37193   0.00000   0.00012  -0.00004   0.00008   1.37201
   D65        0.26699   0.00000  -0.00008   0.00003  -0.00005   0.26694
   D66       -1.82431   0.00000  -0.00009   0.00003  -0.00006  -1.82437
   D67        2.37278   0.00000  -0.00009   0.00003  -0.00006   2.37272
   D68       -1.76453   0.00000  -0.00008   0.00003  -0.00005  -1.76458
   D69        2.42736   0.00000  -0.00009   0.00004  -0.00006   2.42731
   D70        0.34127   0.00000  -0.00009   0.00004  -0.00006   0.34121
   D71        2.36035   0.00000  -0.00008   0.00003  -0.00005   2.36030
   D72        0.26905   0.00000  -0.00009   0.00003  -0.00006   0.26900
   D73       -1.81704   0.00000  -0.00009   0.00003  -0.00006  -1.81710
   D74       -0.64144   0.00000   0.00002  -0.00002   0.00001  -0.64143
   D75        1.33231   0.00000   0.00001  -0.00002   0.00000   1.33230
   D76       -2.86929   0.00000  -0.00005  -0.00002  -0.00007  -2.86937
   D77        1.43779   0.00000   0.00002  -0.00002   0.00000   1.43779
   D78       -2.87165   0.00000   0.00001  -0.00002  -0.00001  -2.87166
   D79       -0.79007   0.00000  -0.00006  -0.00002  -0.00007  -0.79014
   D80       -2.78455   0.00000   0.00003  -0.00002   0.00001  -2.78454
   D81       -0.81080   0.00000   0.00001  -0.00002   0.00000  -0.81080
   D82        1.27078   0.00000  -0.00005  -0.00002  -0.00007   1.27072
   D83        0.19353   0.00000   0.00010  -0.00003   0.00007   0.19360
   D84       -1.86673   0.00000   0.00012  -0.00004   0.00009  -1.86664
   D85        2.30082   0.00000   0.00013  -0.00004   0.00009   2.30091
   D86        2.29237   0.00000   0.00011  -0.00003   0.00008   2.29245
   D87        0.23212   0.00000   0.00014  -0.00004   0.00009   0.23221
   D88       -1.88352   0.00000   0.00014  -0.00004   0.00010  -1.88342
   D89       -1.90133   0.00000   0.00011  -0.00003   0.00008  -1.90125
   D90        2.32160   0.00000   0.00013  -0.00004   0.00009   2.32169
   D91        0.20597   0.00000   0.00014  -0.00004   0.00010   0.20606
   D92       -2.74526   0.00000  -0.00007   0.00002  -0.00005  -2.74531
   D93       -0.59571   0.00000  -0.00009   0.00002  -0.00007  -0.59578
   D94        1.39700   0.00000  -0.00009   0.00002  -0.00007   1.39693
   D95       -0.68225   0.00000  -0.00008   0.00002  -0.00006  -0.68231
   D96        1.46730   0.00000  -0.00010   0.00003  -0.00007   1.46722
   D97       -2.82318   0.00000  -0.00009   0.00002  -0.00007  -2.82326
   D98        1.43185   0.00000  -0.00007   0.00002  -0.00005   1.43180
   D99       -2.70179   0.00000  -0.00009   0.00003  -0.00006  -2.70185
   D100      -0.70908   0.00000  -0.00008   0.00002  -0.00006  -0.70914
   D101       2.52853   0.00000  -0.00034   0.00002  -0.00032   2.52821
   D102      -0.66385  -0.00001  -0.00036   0.00002  -0.00034  -0.66419
   D103       0.41239   0.00000  -0.00031   0.00002  -0.00030   0.41209
   D104      -2.78000  -0.00001  -0.00034   0.00001  -0.00032  -2.78032
   D105      -1.57964   0.00000  -0.00033   0.00002  -0.00031  -1.57995
   D106       1.51117   0.00000  -0.00035   0.00002  -0.00033   1.51083
   D107       0.77999   0.00000   0.00004   0.00000   0.00004   0.78003
   D108      -1.18803   0.00000   0.00004   0.00000   0.00004  -1.18799
   D109      -3.11946   0.00000   0.00010  -0.00001   0.00008  -3.11938
   D110       3.06271   0.00001   0.00003   0.00001   0.00003   3.06274
   D111       1.09468   0.00000   0.00003   0.00001   0.00004   1.09472
   D112      -0.83674   0.00000   0.00008   0.00000   0.00008  -0.83666
   D113      -1.24534   0.00000   0.00004   0.00000   0.00004  -1.24530
   D114       3.06982   0.00000   0.00004   0.00000   0.00005   3.06986
   D115       1.13839   0.00000   0.00010  -0.00001   0.00009   1.13848
   D116       0.05617   0.00000  -0.00007   0.00000  -0.00007   0.05610
   D117      -3.13596  -0.00001  -0.00009  -0.00001  -0.00009  -3.13606
   D118      -1.73909   0.00000   0.00039   0.00001   0.00040  -1.73869
   D119       1.04784   0.00000   0.00024   0.00000   0.00024   1.04808
   D120       2.37167   0.00000   0.00032   0.00001   0.00034   2.37201
   D121      -1.12458   0.00000   0.00017   0.00001   0.00018  -1.12440
   D122       0.38042   0.00000   0.00035   0.00001   0.00036   0.38078
   D123      -3.11583   0.00000   0.00020   0.00000   0.00020  -3.11563
         Item               Value     Threshold  Converged?
 Maximum Force            0.000014     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001898     0.001800     NO 
 RMS     Displacement     0.000337     0.001200     YES
 Predicted change in Energy=-1.329474D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 10 05:02:54 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.904648   -1.232044    1.306071
      2          6           0       -2.390957   -1.769780   -0.014463
      3          6           0       -3.763675   -0.045714    0.880224
      4          1           0       -2.075747   -0.911600    1.930273
      5          1           0       -3.474137   -1.975305    1.852236
      6          6           0       -3.007960    0.533380   -0.339846
      7          1           0       -3.908440    0.681291    1.671507
      8          1           0       -4.742222   -0.378766    0.552620
      9          7           0       -2.098281   -0.537534   -0.808289
     10          1           0       -3.155022   -2.349424   -0.523525
     11          1           0       -1.495063   -2.370389    0.072228
     12          1           0       -2.262758   -0.720969   -1.786930
     13          6           0       -2.189997    1.753272    0.005828
     14          1           0       -3.698413    0.819017   -1.127806
     15          8           0       -0.970285    1.747129   -0.033373
     16          8           0       -2.797850    2.849228    0.361939
     17          1           0       -3.756405    2.785587    0.347316
     18          6           0        2.623363    1.372029   -1.245249
     19          6           0        3.985142    1.384939   -0.520773
     20          6           0        3.828659    0.411586    0.670726
     21          1           0        4.231702    2.380073   -0.168455
     22          1           0        4.775617    1.067888   -1.191364
     23          6           0        2.502311   -0.283256    0.361355
     24          1           0        3.764668    0.956627    1.608439
     25          1           0        4.653922   -0.288509    0.739005
     26          6           0        1.690974   -0.932081    1.452425
     27          7           0        1.680602    0.750153   -0.288390
     28          1           0        2.648475    0.749375   -2.131771
     29          1           0        2.263823    2.355150   -1.520124
     30          1           0        1.463707    1.451237    0.412287
     31          8           0        0.481436   -0.911611    1.414885
     32          8           0        2.309453   -1.572722    2.419239
     33          1           0        3.265595   -1.522525    2.357902
     34         29           0       -0.143503    0.026639   -0.739582
     35         17           0        0.547551   -1.533132   -2.244544
     36          1           0        2.666683   -1.066097   -0.379130
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515536   0.000000
     3  C    1.525337   2.378491   0.000000
     4  H    1.085996   2.148913   2.168286   0.000000
     5  H    1.083998   2.167968   2.179899   1.758707   0.000000
     6  C    2.415872   2.406473   1.547587   2.847882   3.363933
     7  H    2.191345   3.339611   1.084261   2.441931   2.697922
     8  H    2.161585   2.790153   1.084344   3.048266   2.417846
     9  N    2.367085   1.494740   2.422085   2.764083   3.322432
    10  H    2.158391   1.085784   2.765511   3.041923   2.426117
    11  H    2.192060   1.082069   3.347174   2.432610   2.690958
    12  H    3.199981   2.063511   3.134075   3.726783   4.035384
    13  C    3.333687   3.528837   2.545070   3.289086   4.354368
    14  H    3.280347   3.106581   2.187282   3.870391   4.091355
    15  O    3.796227   3.793061   3.442669   3.485225   4.866345
    16  O    4.190414   4.652147   3.095501   4.138228   5.094552
    17  H    4.217353   4.769350   2.881026   4.358848   5.001055
    18  C    6.621883   6.043939   6.879091   6.113963   7.614366
    19  C    7.593099   7.131846   8.003357   6.929365   8.518407
    20  C    6.960072   6.626572   7.608978   6.180557   7.773290
    21  H    8.133210   7.816943   8.420821   7.417795   9.079232
    22  H    8.397222   7.797258   8.857262   7.784869   9.304997
    23  C    5.570268   5.127871   6.291918   4.880055   6.387776
    24  H    7.025773   6.925231   7.629609   6.140383   7.813831
    25  H    7.638312   7.238245   8.422282   6.862639   8.375555
    26  C    4.607726   4.417653   5.555741   3.796966   5.284557
    27  N    5.243656   4.796112   5.624875   4.668410   6.211420
    28  H    6.825097   6.018721   7.128811   6.448047   7.796317
    29  H    6.896987   6.399143   6.917843   6.434964   7.940393
    30  H    5.203977   5.041378   5.457596   4.518298   6.180368
    31  O    3.402951   3.321163   4.365387   2.608603   4.119378
    32  O    5.342476   5.296753   6.448504   4.461631   5.825245
    33  H    6.265990   6.138878   7.333154   5.393147   6.773825
    34  Cu   3.659631   2.967148   3.966693   3.426658   4.671020
    35  Cl   4.961371   3.696497   5.528404   4.969617   5.757873
    36  H    5.822986   5.119362   6.631490   5.277107   6.596615
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208683   0.000000
     8  H    2.153177   1.752375   0.000000
     9  N    1.481152   3.303271   2.977869   0.000000
    10  H    2.892391   3.817203   2.749689   2.116775   0.000000
    11  H    3.300082   4.206523   3.839451   2.120976   1.763753
    12  H    2.054938   4.078650   3.426126   1.009177   2.245928
    13  C    1.508870   2.622341   3.370225   2.432898   4.247776
    14  H    1.085908   2.810557   2.312586   2.121968   3.271002
    15  O    2.391491   3.560250   4.369247   2.663186   4.668519
    16  O    2.428950   2.765561   3.773179   3.650889   5.285603
    17  H    2.470789   2.490915   3.320710   3.889464   5.242935
    18  C    5.764970   7.186726   7.781353   5.111878   6.910849
    19  C    7.047081   8.222521   8.968261   6.386439   8.057754
    20  C    6.911978   7.806216   8.608054   6.181984   7.604025
    21  H    7.473443   8.516644   9.416074   6.999322   8.778263
    22  H    7.848239   9.151958   9.783841   7.069272   8.661355
    23  C    5.614416   6.613969   7.247687   4.753754   6.087485
    24  H    7.059989   7.678306   8.675552   6.515157   7.959733
    25  H    7.780993   8.667417   9.398426   6.931694   8.174409
    26  C    5.238301   5.831330   6.519342   4.430006   5.421892
    27  N    4.693852   5.923118   6.575289   4.025965   5.748558
    28  H    5.937415   7.580415   7.943617   5.093077   6.772708
    29  H    5.701192   7.147387   7.800976   5.282261   7.245005
    30  H    4.626442   5.571213   6.471642   4.258260   6.054207
    31  O    4.164488   4.676987   5.321092   3.425985   4.364466
    32  O    6.350047   6.655965   7.391611   5.560276   6.254887
    33  H    7.131765   7.536228   8.288086   6.306040   7.085951
    34  Cu   2.936271   4.518481   4.793992   2.035723   3.842083
    35  Cl   4.532108   6.332060   6.094127   3.170878   4.163806
    36  H    5.895883   7.105682   7.498830   4.813360   5.963222
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601233   0.000000
    13  C    4.182335   3.056328   0.000000
    14  H    4.057974   2.206153   2.105535   0.000000
    15  O    4.152168   3.291953   1.220357   3.082508   0.000000
    16  O    5.387540   4.201222   1.302850   2.674342   2.170458
    17  H    5.636793   4.368286   1.906809   2.459013   2.997630
    18  C    5.718643   5.343055   4.987883   6.347005   3.810991
    19  C    6.669841   6.713736   6.208488   7.728245   4.992494
    20  C    6.036522   6.665441   6.202131   7.749679   5.030834
    21  H    7.444505   7.376579   6.454570   8.139040   5.242092
    22  H    7.262220   7.286524   7.100902   8.477923   5.900653
    23  C    4.518707   5.245245   5.127534   6.471599   4.041930
    24  H    6.410441   7.118477   6.217801   7.950066   5.073482
    25  H    6.526012   7.376166   7.179530   8.629780   6.030929
    26  C    3.758258   5.115661   4.936163   6.226511   4.058086
    27  N    4.466842   4.467651   4.009283   5.444554   2.843624
    28  H    5.635552   5.138193   5.384046   6.426179   4.300490
    29  H    6.244640   5.479382   4.746293   6.169431   3.611035
    30  H    4.845079   4.841649   3.688629   5.423935   2.492084
    31  O    2.799519   4.221203   4.027853   5.189556   3.357655
    32  O    4.540823   6.270761   6.093590   7.375391   5.271944
    33  H    5.348555   6.955919   6.784289   8.132059   5.861016
    34  Cu   2.869058   2.479333   2.779395   3.662781   2.035285
    35  Cl   3.200110   2.960887   4.833094   4.980755   4.237124
    36  H    4.384636   5.138132   5.628888   6.680465   4.611000
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960776   0.000000
    18  C    5.844204   6.725760   0.000000
    19  C    6.995163   7.914982   1.542554   0.000000
    20  C    7.067395   7.954475   2.458891   1.546471   0.000000
    21  H    7.065127   8.015005   2.182290   1.084072   2.177524
    22  H    7.933684   8.838181   2.174305   1.084004   2.189712
    23  C    6.156636   6.970619   2.309935   2.399961   1.528958
    24  H    6.942791   7.842326   3.101398   2.183026   1.086495
    25  H    8.094226   8.963096   3.289045   2.198803   1.084368
    26  C    5.969674   6.687022   3.668203   3.811207   2.643140
    27  N    4.988545   5.840219   1.480239   2.401636   2.376695
    28  H    6.347474   7.163415   1.083628   2.187678   3.059562
    29  H    5.422804   6.317891   1.082290   2.214261   3.320538
    30  H    4.485285   5.388347   2.024475   2.689355   2.596279
    31  O    5.099640   5.724358   4.108428   4.614853   3.675395
    32  O    7.061917   7.751281   4.711536   4.494370   3.050043
    33  H    7.737019   8.480022   4.666219   4.154258   2.627620
    34  Cu   4.028140   4.673992   3.117904   4.351846   4.232638
    35  Cl   6.098404   6.625187   3.707769   4.827375   4.800666
    36  H    6.763141   7.524577   2.587759   2.786749   2.153121
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750434   0.000000
    23  C    3.219443   3.066667   0.000000
    24  H    2.324150   2.978807   2.164734   0.000000
    25  H    2.850103   2.362403   2.184509   1.759844   0.000000
    26  C    4.478048   4.528191   1.506544   2.809228   3.114838
    27  N    3.029709   3.239666   1.471499   2.825584   3.312853
    28  H    3.003397   2.347456   2.702475   3.908709   3.652448
    29  H    2.387504   2.841521   3.249312   3.741164   4.219617
    30  H    2.976876   3.699649   2.022316   2.640046   3.648416
    31  O    5.235136   5.399162   2.364042   3.782511   4.272554
    32  O    5.100568   5.107958   2.436145   3.028639   3.157361
    33  H    4.748275   4.646255   2.470746   2.637605   2.463955
    34  Cu   5.000726   5.048371   2.882435   4.653158   5.029993
    35  Cl   5.761622   5.074548   3.489125   5.603055   5.226178
    36  H    3.790746   3.108250   1.090035   3.040956   2.409147
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420838   0.000000
    28  H    4.073151   2.082025   0.000000
    29  H    4.468791   2.105547   1.760847   0.000000
    30  H    2.610315   1.014648   2.892838   2.278476   0.000000
    31  O    1.210294   2.664697   4.475902   4.739505   2.748293
    32  O    1.314407   3.622493   5.120426   5.563168   3.726590
    33  H    1.909959   3.831466   5.069470   5.574853   3.984405
    34  Cu   3.014855   2.013556   3.202448   3.438957   2.437090
    35  Cl   3.916154   3.213057   3.104261   4.311509   4.099336
    36  H    2.079558   2.068660   2.523493   3.628924   2.900080
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188022   0.000000
    33  H    3.002339   0.959422   0.000000
    34  Cu   2.431582   4.307331   4.859657   0.000000
    35  Cl   3.712423   4.985654   5.345128   2.274940   0.000000
    36  H    2.831548   2.866209   2.838726   3.036633   2.861575
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 9.77D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.879706   -1.694275    0.839128
      2          6           0       -2.333997   -1.748387   -0.573714
      3          6           0       -3.761759   -0.450037    0.816611
      4          1           0       -2.068025   -1.586340    1.552510
      5          1           0       -3.438307   -2.588111    1.092254
      6          6           0       -3.003300    0.518621   -0.122253
      7          1           0       -3.935830   -0.033305    1.802337
      8          1           0       -4.726950   -0.672094    0.375138
      9          7           0       -2.060701   -0.316071   -0.902387
     10          1           0       -3.076076   -2.137871   -1.264039
     11          1           0       -1.424793   -2.326509   -0.673696
     12          1           0       -2.206568   -0.163733   -1.889278
     13          6           0       -2.220912    1.566957    0.629779
     14          1           0       -3.689303    1.039053   -0.783877
     15          8           0       -1.000988    1.597014    0.617373
     16          8           0       -2.860825    2.468522    1.319062
     17          1           0       -3.817197    2.395643    1.263084
     18          6           0        2.617821    1.716969   -0.571527
     19          6           0        3.968366    1.511524    0.144918
     20          6           0        3.819093    0.192240    0.937874
     21          1           0        4.185073    2.335296    0.815478
     22          1           0        4.775975    1.452476   -0.575738
     23          6           0        2.514970   -0.383179    0.384821
     24          1           0        3.728190    0.389977    2.002350
     25          1           0        4.660430   -0.474728    0.785688
     26          6           0        1.704487   -1.375294    1.177601
     27          7           0        1.677217    0.792798    0.100990
     28          1           0        2.671057    1.428237   -1.614624
     29          1           0        2.237939    2.728469   -0.509008
     30          1           0        1.432984    1.214157    0.991112
     31          8           0        0.495474   -1.365933    1.122739
     32          8           0        2.324806   -2.291424    1.887232
     33          1           0        3.280186   -2.205781    1.867101
     34         29           0       -0.121720    0.228668   -0.606108
     35         17           0        0.629298   -0.722965   -2.531131
     36          1           0        2.709300   -0.869173   -0.571328
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5133007      0.2435249      0.2352899
 Leave Link  202 at Thu Mar 10 05:02:55 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.5333942215 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2499
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       7.36%
 GePol: Cavity surface area                          =    331.879 Ang**2
 GePol: Cavity volume                                =    367.821 Ang**3
 Leave Link  301 at Thu Mar 10 05:02:56 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.92D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.67D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Mar 10 05:02:57 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 10 05:02:58 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000007   -0.000005   -0.000030 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Thu Mar 10 05:03:00 2022, MaxMem=  1073741824 cpu:         4.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18735003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2494.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.48D-15 for   1621   1113.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2494.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.40D-11 for   2163   2126.
 E= -2902.32439963721    
 DIIS: error= 3.89D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32439963721     IErMin= 1 ErrMin= 3.89D-05
 ErrMax= 3.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 2.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 RMSDP=7.63D-06 MaxDP=4.42D-04              OVMax= 8.77D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.51D-06    CP:  1.00D+00
 E= -2902.32439997534     Delta-E=       -0.000000338130 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32439997534     IErMin= 2 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 2.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.383D-01 0.104D+01
 Coeff:     -0.383D-01 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=8.65D-05 DE=-3.38D-07 OVMax= 3.20D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.77D-07    CP:  1.00D+00  1.06D+00
 E= -2902.32439998845     Delta-E=       -0.000000013103 Rises=F Damp=F
 DIIS: error= 6.99D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32439998845     IErMin= 3 ErrMin= 6.99D-07
 ErrMax= 6.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 2.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-01 0.152D+00 0.860D+00
 Coeff:     -0.121D-01 0.152D+00 0.860D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.02D-07 MaxDP=9.54D-05 DE=-1.31D-08 OVMax= 1.16D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.22D-07    CP:  1.00D+00  1.04D+00  1.09D+00
 E= -2902.32439998926     Delta-E=       -0.000000000809 Rises=F Damp=F
 DIIS: error= 7.13D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32439998926     IErMin= 3 ErrMin= 6.99D-07
 ErrMax= 7.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 4.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-03-0.115D+00 0.499D+00 0.615D+00
 Coeff:      0.385D-03-0.115D+00 0.499D+00 0.615D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=1.98D-05 DE=-8.09D-10 OVMax= 6.19D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.00D+00  1.05D+00  1.19D+00  7.26D-01
 E= -2902.32439998988     Delta-E=       -0.000000000627 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32439998988     IErMin= 5 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 3.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D-03-0.527D-01 0.164D+00 0.244D+00 0.645D+00
 Coeff:      0.636D-03-0.527D-01 0.164D+00 0.244D+00 0.645D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.51D-05 DE=-6.27D-10 OVMax= 2.43D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.36D-08    CP:  1.00D+00  1.05D+00  1.22D+00  8.06D-01  7.33D-01
 E= -2902.32439998994     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 9.31D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32439998994     IErMin= 6 ErrMin= 9.31D-08
 ErrMax= 9.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03 0.112D-01-0.760D-01-0.777D-01 0.257D+00 0.885D+00
 Coeff:      0.151D-03 0.112D-01-0.760D-01-0.777D-01 0.257D+00 0.885D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=3.25D-06 DE=-5.46D-11 OVMax= 3.40D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.91D-08    CP:  1.00D+00  1.04D+00  1.23D+00  7.99D-01  1.06D+00
                    CP:  1.02D+00
 E= -2902.32439999000     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 8.04D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32439999000     IErMin= 7 ErrMin= 8.04D-08
 ErrMax= 8.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 3.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-04 0.185D-01-0.774D-01-0.970D-01-0.249D-01 0.451D+00
 Coeff-Com:  0.730D+00
 Coeff:     -0.775D-04 0.185D-01-0.774D-01-0.970D-01-0.249D-01 0.451D+00
 Coeff:      0.730D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.41D-08 MaxDP=4.71D-06 DE=-6.09D-11 OVMax= 2.80D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  1.00D+00  1.04D+00  1.23D+00  8.31D-01  1.05D+00
                    CP:  1.38D+00  1.01D+00
 E= -2902.32439999002     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 7.19D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32439999002     IErMin= 8 ErrMin= 7.19D-08
 ErrMax= 7.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-12 BMatP= 1.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.971D-04 0.121D-02 0.910D-02 0.407D-02-0.126D+00-0.247D+00
 Coeff-Com:  0.223D+00 0.114D+01
 Coeff:     -0.971D-04 0.121D-02 0.910D-02 0.407D-02-0.126D+00-0.247D+00
 Coeff:      0.223D+00 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=5.17D-06 DE=-2.09D-11 OVMax= 3.89D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.04D+00  1.22D+00  8.13D-01  1.11D+00
                    CP:  1.49D+00  1.55D+00  1.85D+00
 E= -2902.32439999001     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 5.70D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -2902.32439999002     IErMin= 9 ErrMin= 5.70D-08
 ErrMax= 5.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 9.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.541D-04-0.192D-01 0.831D-01 0.103D+00-0.180D-01-0.552D+00
 Coeff-Com: -0.701D+00 0.403D+00 0.170D+01
 Coeff:      0.541D-04-0.192D-01 0.831D-01 0.103D+00-0.180D-01-0.552D+00
 Coeff:     -0.701D+00 0.403D+00 0.170D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.20D-08 MaxDP=5.44D-06 DE= 7.28D-12 OVMax= 7.27D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  1.05D+00  1.22D+00  8.07D-01  1.14D+00
                    CP:  1.79D+00  2.35D+00  3.00D+00  2.27D+00
 E= -2902.32439999002     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 3.04D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32439999002     IErMin=10 ErrMin= 3.04D-08
 ErrMax= 3.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 6.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.993D-04-0.107D-01 0.349D-01 0.485D-01 0.815D-01-0.100D+00
 Coeff-Com: -0.499D+00-0.598D+00 0.832D+00 0.121D+01
 Coeff:      0.993D-04-0.107D-01 0.349D-01 0.485D-01 0.815D-01-0.100D+00
 Coeff:     -0.499D+00-0.598D+00 0.832D+00 0.121D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.54D-08 MaxDP=6.90D-06 DE=-1.27D-11 OVMax= 6.22D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  1.00D+00  1.05D+00  1.21D+00  7.88D-01  1.16D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
 E= -2902.32439998994     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 8.69D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2902.32439999002     IErMin=11 ErrMin= 8.69D-09
 ErrMax= 8.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 2.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-04 0.179D-02-0.102D-01-0.117D-01 0.210D-01 0.957D-01
 Coeff-Com:  0.536D-01-0.208D+00-0.217D+00 0.254D+00 0.102D+01
 Coeff:      0.107D-04 0.179D-02-0.102D-01-0.117D-01 0.210D-01 0.957D-01
 Coeff:      0.536D-01-0.208D+00-0.217D+00 0.254D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=1.39D-06 DE= 8.09D-11 OVMax= 1.62D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.93D-09    CP:  1.00D+00  1.05D+00  1.21D+00  7.87D-01  1.17D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.28D+00
 E= -2902.32439999005     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 4.56D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32439999005     IErMin=12 ErrMin= 4.56D-09
 ErrMax= 4.56D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-14 BMatP= 2.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.630D-05 0.201D-02-0.838D-02-0.106D-01-0.129D-03 0.522D-01
 Coeff-Com:  0.813D-01-0.235D-01-0.191D+00-0.250D-01 0.464D+00 0.659D+00
 Coeff:     -0.630D-05 0.201D-02-0.838D-02-0.106D-01-0.129D-03 0.522D-01
 Coeff:      0.813D-01-0.235D-01-0.191D+00-0.250D-01 0.464D+00 0.659D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.72D-09 MaxDP=1.32D-07 DE=-1.05D-10 OVMax= 1.74D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32439999     A.U. after   12 cycles
            NFock= 12  Conv=0.17D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892822046260D+03 PE=-1.122596141485D+04 EE= 3.249281574381D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Mar 10 05:14:46 2022, MaxMem=  1073741824 cpu:      2821.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.79122203D+02


 **** Warning!!: The largest beta MO coefficient is  0.80101580D+02

 Leave Link  801 at Thu Mar 10 05:14:46 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Mar 10 05:14:47 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Mar 10 05:14:48 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Mar 10 05:49:26 2022, MaxMem=  1073741824 cpu:      8310.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.65D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.08D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.19D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.94D-03 4.85D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.73D-05 6.93D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.70D-07 4.18D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.39D-09 3.15D-06.
     40 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.61D-11 3.26D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.89D-13 2.28D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 6.31D-15 3.33D-09.
      3 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 4.75D-15 4.79D-09.
      2 vectors produced by pass 11 Test12= 6.72D-14 1.00D-09 XBig12= 4.26D-15 4.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   807 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Mar 10 08:19:39 2022, MaxMem=  1073741824 cpu:     36037.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Thu Mar 10 08:20:19 2022, MaxMem=  1073741824 cpu:       157.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 10 08:20:19 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar 10 08:45:13 2022, MaxMem=  1073741824 cpu:      5976.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62221771D+00 1.62885603D+00 1.93691917D+00
 Polarizability= 2.28983645D+02-4.71011910D-01 1.94966183D+02
                -4.06608354D+00 3.06057445D+00 1.89587728D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000766    0.000002560    0.000004847
      2        6          -0.000000938    0.000000860    0.000004859
      3        6           0.000000716    0.000002379    0.000004440
      4        1           0.000001612    0.000002906    0.000003502
      5        1           0.000001070    0.000003381    0.000006325
      6        6          -0.000000410    0.000000666    0.000002942
      7        1           0.000001976    0.000003346    0.000003775
      8        1           0.000000241    0.000002411    0.000005934
      9        7          -0.000001388   -0.000000204    0.000003250
     10        1          -0.000001743    0.000000519    0.000006391
     11        1          -0.000000993    0.000000498    0.000004514
     12        1          -0.000002487   -0.000001390    0.000003613
     13        6           0.000000509    0.000000737    0.000000663
     14        1          -0.000001173    0.000000066    0.000003358
     15        8           0.000000512    0.000000242   -0.000000755
     16        8           0.000001341    0.000001449    0.000000053
     17        1           0.000001378    0.000001790    0.000001179
     18        6          -0.000001104   -0.000002607   -0.000004452
     19        6          -0.000000240   -0.000002148   -0.000005871
     20        6           0.000000661   -0.000000115   -0.000005002
     21        1           0.000000560   -0.000002094   -0.000007401
     22        1          -0.000001134   -0.000003527   -0.000006530
     23        6          -0.000000503    0.000000430   -0.000002319
     24        1           0.000002239    0.000000710   -0.000005402
     25        1           0.000001198   -0.000000348   -0.000005072
     26        6           0.000001207    0.000001350   -0.000000309
     27        7          -0.000000264   -0.000001225   -0.000002626
     28        1          -0.000002379   -0.000003684   -0.000003759
     29        1          -0.000000948   -0.000002752   -0.000005105
     30        1           0.000000669   -0.000000773   -0.000002953
     31        8           0.000000943    0.000001322    0.000000344
     32        8           0.000001640    0.000000930   -0.000000690
     33        1           0.000001820   -0.000001925   -0.000001587
     34       29          -0.000000956   -0.000001086    0.000000442
     35       17          -0.000003411   -0.000002758    0.000001078
     36        1          -0.000000986   -0.000001918   -0.000001676
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007401 RMS     0.000002677
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Mar 10 08:45:14 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004553 RMS     0.000000702
 Search for a local minimum.
 Step number  11 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .70189D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.51D-08 DEPred=-1.33D-08 R= 1.14D+00
 Trust test= 1.14D+00 RLast= 1.27D-03 DXMaxT set to 5.56D-01
 ITU=  0  0 -1  1  1  1  0  1  1  1  0
     Eigenvalues ---    0.00059   0.00107   0.00328   0.00409   0.00500
     Eigenvalues ---    0.00587   0.00639   0.00974   0.01296   0.01373
     Eigenvalues ---    0.01439   0.01771   0.01821   0.01891   0.01987
     Eigenvalues ---    0.02544   0.02928   0.03364   0.03565   0.03736
     Eigenvalues ---    0.03766   0.04168   0.04208   0.04249   0.04314
     Eigenvalues ---    0.04416   0.04501   0.04513   0.04606   0.04621
     Eigenvalues ---    0.04807   0.04913   0.05021   0.05256   0.05450
     Eigenvalues ---    0.05501   0.05694   0.05809   0.06246   0.06442
     Eigenvalues ---    0.06503   0.06528   0.06553   0.06741   0.07029
     Eigenvalues ---    0.07172   0.07276   0.07576   0.08321   0.08784
     Eigenvalues ---    0.09086   0.09654   0.09699   0.10304   0.10449
     Eigenvalues ---    0.10771   0.12182   0.15521   0.17008   0.17371
     Eigenvalues ---    0.17754   0.19199   0.21323   0.22292   0.23522
     Eigenvalues ---    0.23799   0.24396   0.24901   0.25141   0.25532
     Eigenvalues ---    0.25841   0.25942   0.28616   0.30037   0.30197
     Eigenvalues ---    0.31168   0.32074   0.32335   0.34356   0.35460
     Eigenvalues ---    0.35708   0.35840   0.35885   0.36019   0.36031
     Eigenvalues ---    0.36242   0.36490   0.36523   0.36709   0.36717
     Eigenvalues ---    0.36828   0.37252   0.37271   0.41431   0.45603
     Eigenvalues ---    0.47528   0.50976   0.53065   0.55432   0.56057
     Eigenvalues ---    0.81562   0.91054
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-4.18440580D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.72D-06 SmlDif=  1.00D-05
 RMS Error=  0.3868019836D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.39853   -0.44280    0.05793   -0.02220    0.00855
 Iteration  1 RMS(Cart)=  0.00015021 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 8.98D-04 DCOld= 1.00D+10 DXMaxT= 5.56D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86395   0.00000   0.00000   0.00000   0.00000   2.86395
    R2        2.88247   0.00000   0.00000   0.00000   0.00000   2.88247
    R3        2.05224   0.00000   0.00000   0.00000   0.00000   2.05224
    R4        2.04846   0.00000   0.00000   0.00000   0.00000   2.04846
    R5        2.82465   0.00000   0.00000   0.00000   0.00000   2.82465
    R6        2.05183   0.00000   0.00000   0.00000   0.00000   2.05183
    R7        2.04481   0.00000   0.00000   0.00000   0.00000   2.04481
    R8        2.92452   0.00000   0.00000   0.00000   0.00000   2.92452
    R9        2.04896   0.00000   0.00000   0.00000   0.00000   2.04896
   R10        2.04911   0.00000   0.00000   0.00000   0.00000   2.04911
   R11        2.79897   0.00000   0.00000   0.00000   0.00000   2.79897
   R12        2.85135   0.00000   0.00000   0.00000   0.00000   2.85135
   R13        2.05207   0.00000   0.00000   0.00000   0.00000   2.05207
   R14        1.90707   0.00000   0.00000   0.00000   0.00000   1.90707
   R15        3.84696   0.00000  -0.00001   0.00000   0.00000   3.84695
   R16        2.30614   0.00000   0.00000   0.00000   0.00000   2.30614
   R17        2.46203   0.00000   0.00000   0.00000   0.00000   2.46203
   R18        3.84613   0.00000   0.00001  -0.00001   0.00000   3.84613
   R19        1.81560   0.00000   0.00000   0.00000   0.00000   1.81560
   R20        2.91500   0.00000   0.00000   0.00000   0.00000   2.91500
   R21        2.79725   0.00000   0.00000   0.00000   0.00000   2.79725
   R22        2.04776   0.00000   0.00000   0.00000   0.00000   2.04776
   R23        2.04523   0.00000   0.00000   0.00000   0.00000   2.04523
   R24        2.92241   0.00000   0.00000   0.00000   0.00000   2.92241
   R25        2.04860   0.00000   0.00000   0.00000   0.00000   2.04860
   R26        2.04847   0.00000   0.00000   0.00000   0.00000   2.04847
   R27        2.88931   0.00000   0.00000   0.00000   0.00000   2.88932
   R28        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R29        2.04916   0.00000   0.00000   0.00000   0.00000   2.04916
   R30        2.84696   0.00000   0.00000   0.00000   0.00000   2.84695
   R31        2.78073   0.00000   0.00000   0.00000   0.00000   2.78073
   R32        2.05987   0.00000   0.00000   0.00000   0.00000   2.05987
   R33        2.28712   0.00000   0.00000   0.00000   0.00000   2.28712
   R34        2.48387   0.00000   0.00000   0.00000   0.00000   2.48387
   R35        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R36        3.80507   0.00000  -0.00001   0.00000  -0.00001   3.80506
   R37        1.81304   0.00000   0.00000   0.00000   0.00000   1.81304
   R38        4.29901   0.00000   0.00000   0.00000   0.00000   4.29901
    A1        1.79629   0.00000   0.00000   0.00000   0.00000   1.79628
    A2        1.92496   0.00000   0.00000   0.00000   0.00000   1.92496
    A3        1.95390   0.00000   0.00000   0.00000   0.00000   1.95390
    A4        1.93995   0.00000   0.00000   0.00000   0.00000   1.93995
    A5        1.95851   0.00000   0.00000   0.00000   0.00000   1.95851
    A6        1.88990   0.00000   0.00000   0.00000   0.00000   1.88990
    A7        1.80967   0.00000   0.00000   0.00000   0.00000   1.80967
    A8        1.93844   0.00000   0.00000   0.00000   0.00000   1.93844
    A9        1.99080   0.00000   0.00000   0.00000   0.00000   1.99080
   A10        1.90593   0.00000   0.00000   0.00000   0.00000   1.90593
   A11        1.91560   0.00000   0.00000   0.00000   0.00000   1.91561
   A12        1.90061   0.00000   0.00000   0.00000   0.00000   1.90061
   A13        1.80917   0.00000   0.00000   0.00000   0.00000   1.80916
   A14        1.97462   0.00000   0.00000   0.00000   0.00000   1.97462
   A15        1.93231   0.00000   0.00000   0.00000   0.00000   1.93231
   A16        1.97104   0.00000   0.00000   0.00000   0.00000   1.97104
   A17        1.89381   0.00000   0.00000   0.00000   0.00000   1.89381
   A18        1.88172   0.00000   0.00000   0.00000   0.00000   1.88172
   A19        1.85323   0.00000   0.00000   0.00000   0.00000   1.85323
   A20        1.96778   0.00000  -0.00001   0.00000  -0.00001   1.96777
   A21        1.93906   0.00000   0.00000   0.00000   0.00000   1.93907
   A22        1.90082   0.00000   0.00000   0.00000   0.00000   1.90082
   A23        1.92965   0.00000   0.00000   0.00000   0.00000   1.92965
   A24        1.87366   0.00000   0.00000   0.00000   0.00000   1.87367
   A25        1.88371   0.00000   0.00000   0.00000   0.00000   1.88371
   A26        1.91055   0.00000   0.00000   0.00000   0.00000   1.91055
   A27        1.98074   0.00000  -0.00001   0.00000  -0.00001   1.98074
   A28        1.91561   0.00000   0.00000   0.00000   0.00000   1.91561
   A29        1.95918   0.00000   0.00000   0.00000   0.00000   1.95918
   A30        1.81275   0.00000   0.00000   0.00000   0.00000   1.81276
   A31        2.12985   0.00000   0.00000   0.00000   0.00000   2.12985
   A32        2.08265   0.00000   0.00000   0.00000   0.00000   2.08264
   A33        2.07068   0.00000   0.00000   0.00000   0.00000   2.07068
   A34        2.00580   0.00000   0.00000   0.00000   0.00000   2.00579
   A35        1.98843   0.00000   0.00000   0.00000   0.00000   1.98843
   A36        1.83607   0.00000   0.00000   0.00000   0.00000   1.83607
   A37        1.94828   0.00000   0.00000   0.00000   0.00000   1.94828
   A38        1.98772   0.00000   0.00000   0.00000   0.00000   1.98772
   A39        1.87780   0.00000   0.00000   0.00000   0.00000   1.87780
   A40        1.91157   0.00000   0.00000   0.00000   0.00000   1.91157
   A41        1.89850   0.00000   0.00000   0.00000   0.00000   1.89850
   A42        1.84134   0.00000   0.00000   0.00000   0.00000   1.84134
   A43        1.94025   0.00000   0.00000   0.00000   0.00000   1.94025
   A44        1.92919   0.00000   0.00000   0.00000   0.00000   1.92919
   A45        1.92878   0.00000   0.00000   0.00000   0.00000   1.92878
   A46        1.94585   0.00000   0.00000   0.00000   0.00000   1.94585
   A47        1.87935   0.00000   0.00000   0.00000   0.00000   1.87935
   A48        1.79048   0.00000   0.00000   0.00000   0.00000   1.79047
   A49        1.93390   0.00000   0.00000   0.00000   0.00000   1.93390
   A50        1.95828   0.00000   0.00000   0.00000   0.00000   1.95828
   A51        1.92999   0.00000  -0.00001   0.00000   0.00000   1.92999
   A52        1.96009   0.00000   0.00001   0.00000   0.00001   1.96010
   A53        1.89058   0.00000   0.00000   0.00000   0.00000   1.89057
   A54        2.11339   0.00000   0.00000   0.00000   0.00000   2.11339
   A55        1.82824   0.00000  -0.00001   0.00000  -0.00001   1.82823
   A56        1.91030   0.00000   0.00000   0.00000   0.00000   1.91030
   A57        1.89811   0.00000   0.00000   0.00000   0.00000   1.89811
   A58        1.83785   0.00000   0.00000   0.00000   0.00000   1.83785
   A59        1.86358   0.00000   0.00000   0.00000   0.00000   1.86358
   A60        2.10419   0.00000   0.00000   0.00000   0.00000   2.10419
   A61        2.08198   0.00000   0.00000   0.00000   0.00000   2.08198
   A62        2.09590   0.00000  -0.00001   0.00000   0.00000   2.09590
   A63        1.79755   0.00000   0.00000   0.00000   0.00000   1.79755
   A64        1.86738   0.00000   0.00000   0.00000   0.00000   1.86738
   A65        2.19332   0.00000   0.00000   0.00000   0.00001   2.19332
   A66        1.87518   0.00000  -0.00001   0.00000   0.00000   1.87517
   A67        1.93101   0.00000   0.00002   0.00000   0.00002   1.93103
   A68        1.78172   0.00000  -0.00002   0.00000  -0.00002   1.78170
   A69        1.97839   0.00000   0.00001   0.00000   0.00001   1.97840
   A70        1.42620   0.00000   0.00000   0.00000   0.00000   1.42621
   A71        1.65023   0.00000   0.00001   0.00000   0.00001   1.65024
   A72        1.55730   0.00000   0.00000   0.00000   0.00000   1.55730
   A73        2.77214   0.00000  -0.00007   0.00000  -0.00007   2.77207
   A74        1.69049   0.00000   0.00001   0.00000   0.00001   1.69051
   A75        2.98351   0.00000   0.00000   0.00000   0.00000   2.98351
   A76        2.99581   0.00000  -0.00005   0.00000  -0.00005   2.99576
    D1        0.68719   0.00000   0.00001   0.00000   0.00001   0.68720
    D2       -1.35770   0.00000   0.00001   0.00000   0.00001  -1.35770
    D3        2.76981   0.00000   0.00001   0.00000   0.00001   2.76981
    D4       -1.38370   0.00000   0.00001   0.00000   0.00001  -1.38369
    D5        2.85459   0.00000   0.00001   0.00000   0.00001   2.85460
    D6        0.69891   0.00000   0.00001   0.00000   0.00001   0.69892
    D7        2.79394   0.00000   0.00001   0.00000   0.00001   2.79395
    D8        0.74904   0.00000   0.00001   0.00000   0.00001   0.74905
    D9       -1.40664   0.00000   0.00001   0.00000   0.00001  -1.40663
   D10       -0.61704   0.00000  -0.00002   0.00000  -0.00001  -0.61705
   D11       -2.75814   0.00000  -0.00001   0.00000  -0.00001  -2.75815
   D12        1.41060   0.00000  -0.00002   0.00000  -0.00002   1.41058
   D13        1.44334   0.00000  -0.00002   0.00000  -0.00002   1.44333
   D14       -0.69775   0.00000  -0.00002   0.00000  -0.00001  -0.69777
   D15       -2.81220   0.00000  -0.00002   0.00000  -0.00002  -2.81222
   D16       -2.72062   0.00000  -0.00002   0.00000  -0.00002  -2.72064
   D17        1.42146   0.00000  -0.00002   0.00000  -0.00001   1.42145
   D18       -0.69299   0.00000  -0.00002   0.00000  -0.00002  -0.69300
   D19       -0.49577   0.00000   0.00000   0.00000   0.00000  -0.49577
   D20       -2.58000   0.00000   0.00000   0.00000   0.00000  -2.58000
   D21        1.68713   0.00000   0.00000   0.00000   0.00000   1.68713
   D22        1.57172   0.00000   0.00000   0.00000   0.00000   1.57173
   D23       -0.51251   0.00000   0.00000   0.00000   0.00000  -0.51251
   D24       -2.52856   0.00000   0.00000   0.00000   0.00000  -2.52857
   D25       -2.62917   0.00000   0.00001   0.00000   0.00001  -2.62917
   D26        1.56978   0.00000   0.00000   0.00000   0.00000   1.56978
   D27       -0.44628   0.00000   0.00000   0.00000   0.00000  -0.44628
   D28        0.32042   0.00000   0.00002   0.00000   0.00002   0.32043
   D29       -1.75966   0.00000   0.00002   0.00000   0.00002  -1.75964
   D30        2.41938   0.00000   0.00002   0.00000   0.00002   2.41940
   D31        2.46388   0.00000   0.00002   0.00000   0.00002   2.46390
   D32        0.38380   0.00000   0.00002   0.00000   0.00002   0.38382
   D33       -1.72035   0.00000   0.00002   0.00000   0.00002  -1.72033
   D34       -1.73420   0.00000   0.00002   0.00000   0.00002  -1.73419
   D35        2.46890   0.00000   0.00002   0.00000   0.00002   2.46892
   D36        0.36476   0.00000   0.00002   0.00000   0.00002   0.36478
   D37        0.10643   0.00000  -0.00001   0.00000  -0.00001   0.10642
   D38        2.18745   0.00000  -0.00001   0.00000  -0.00001   2.18745
   D39       -2.08924   0.00000   0.00000   0.00000   0.00000  -2.08925
   D40        2.22989   0.00000  -0.00002   0.00000  -0.00002   2.22987
   D41       -1.97227   0.00000  -0.00002   0.00000  -0.00001  -1.97229
   D42        0.03422   0.00000  -0.00001   0.00000  -0.00001   0.03421
   D43       -1.99862   0.00000  -0.00002   0.00000  -0.00002  -1.99864
   D44        0.08240   0.00000  -0.00001   0.00000  -0.00001   0.08239
   D45        2.08889   0.00000  -0.00001   0.00000  -0.00001   2.08888
   D46        1.97354   0.00000  -0.00002   0.00000  -0.00002   1.97352
   D47       -1.16430   0.00000  -0.00002   0.00000  -0.00002  -1.16431
   D48       -0.07868   0.00000  -0.00002   0.00000  -0.00002  -0.07870
   D49        3.06666   0.00000  -0.00001   0.00000  -0.00001   3.06665
   D50       -2.16844   0.00000  -0.00002   0.00000  -0.00002  -2.16846
   D51        0.97690   0.00000  -0.00001   0.00000  -0.00001   0.97689
   D52       -2.14176   0.00000   0.00003   0.00000   0.00002  -2.14174
   D53        1.36587   0.00000   0.00011  -0.00001   0.00010   1.36597
   D54        0.00003   0.00000   0.00002   0.00000   0.00002   0.00005
   D55       -2.77552   0.00000   0.00010  -0.00001   0.00009  -2.77543
   D56        2.06825   0.00000   0.00002   0.00000   0.00002   2.06827
   D57       -0.70730   0.00000   0.00010  -0.00001   0.00010  -0.70720
   D58        0.08199   0.00000   0.00003   0.00000   0.00003   0.08203
   D59       -3.06332   0.00000   0.00003   0.00000   0.00003  -3.06330
   D60       -0.03011   0.00000  -0.00001   0.00000  -0.00001  -0.03012
   D61        3.11511   0.00000   0.00000   0.00000   0.00000   3.11510
   D62       -0.04420   0.00000  -0.00003   0.00000  -0.00003  -0.04423
   D63       -3.04001   0.00000   0.00002   0.00000   0.00002  -3.03999
   D64        1.37201   0.00000   0.00004  -0.00001   0.00004   1.37205
   D65        0.26694   0.00000  -0.00002   0.00000  -0.00002   0.26692
   D66       -1.82437   0.00000  -0.00002   0.00000  -0.00002  -1.82438
   D67        2.37272   0.00000  -0.00002   0.00000  -0.00002   2.37270
   D68       -1.76458   0.00000  -0.00002   0.00000  -0.00002  -1.76460
   D69        2.42731   0.00000  -0.00002   0.00000  -0.00002   2.42729
   D70        0.34121   0.00000  -0.00002   0.00000  -0.00002   0.34119
   D71        2.36030   0.00000  -0.00002   0.00000  -0.00002   2.36028
   D72        0.26900   0.00000  -0.00002   0.00000  -0.00002   0.26898
   D73       -1.81710   0.00000  -0.00002   0.00000  -0.00002  -1.81712
   D74       -0.64143   0.00000   0.00000   0.00000   0.00000  -0.64143
   D75        1.33230   0.00000  -0.00001   0.00000   0.00000   1.33230
   D76       -2.86937   0.00000  -0.00004   0.00000  -0.00003  -2.86940
   D77        1.43779   0.00000   0.00000   0.00000   0.00000   1.43779
   D78       -2.87166   0.00000  -0.00001   0.00000   0.00000  -2.87166
   D79       -0.79014   0.00000  -0.00004   0.00000  -0.00003  -0.79017
   D80       -2.78454   0.00000   0.00000   0.00000   0.00000  -2.78454
   D81       -0.81080   0.00000  -0.00001   0.00000   0.00000  -0.81080
   D82        1.27072   0.00000  -0.00004   0.00000  -0.00003   1.27068
   D83        0.19360   0.00000   0.00003   0.00000   0.00002   0.19362
   D84       -1.86664   0.00000   0.00004  -0.00001   0.00003  -1.86661
   D85        2.30091   0.00000   0.00004  -0.00001   0.00003   2.30094
   D86        2.29245   0.00000   0.00003   0.00000   0.00003   2.29247
   D87        0.23221   0.00000   0.00004  -0.00001   0.00003   0.23224
   D88       -1.88342   0.00000   0.00004  -0.00001   0.00003  -1.88339
   D89       -1.90125   0.00000   0.00003   0.00000   0.00003  -1.90123
   D90        2.32169   0.00000   0.00004  -0.00001   0.00003   2.32172
   D91        0.20606   0.00000   0.00004  -0.00001   0.00003   0.20610
   D92       -2.74531   0.00000  -0.00002   0.00000  -0.00002  -2.74533
   D93       -0.59578   0.00000  -0.00003   0.00000  -0.00002  -0.59580
   D94        1.39693   0.00000  -0.00003   0.00000  -0.00002   1.39690
   D95       -0.68231   0.00000  -0.00002   0.00000  -0.00002  -0.68233
   D96        1.46722   0.00000  -0.00003   0.00001  -0.00002   1.46720
   D97       -2.82326   0.00000  -0.00003   0.00000  -0.00003  -2.82328
   D98        1.43180   0.00000  -0.00002   0.00000  -0.00002   1.43178
   D99       -2.70185   0.00000  -0.00003   0.00000  -0.00002  -2.70187
   D100      -0.70914   0.00000  -0.00003   0.00000  -0.00002  -0.70917
   D101       2.52821   0.00000  -0.00016   0.00000  -0.00016   2.52805
   D102      -0.66419   0.00000  -0.00017   0.00000  -0.00017  -0.66437
   D103       0.41209   0.00000  -0.00015  -0.00001  -0.00015   0.41193
   D104      -2.78032   0.00000  -0.00016  -0.00001  -0.00016  -2.78048
   D105      -1.57995   0.00000  -0.00015  -0.00001  -0.00016  -1.58010
   D106       1.51083   0.00000  -0.00016  -0.00001  -0.00017   1.51066
   D107       0.78003   0.00000   0.00002   0.00000   0.00001   0.78004
   D108      -1.18799   0.00000   0.00002   0.00000   0.00001  -1.18798
   D109      -3.11938   0.00000   0.00004   0.00000   0.00004  -3.11934
   D110       3.06274   0.00000   0.00001   0.00000   0.00001   3.06275
   D111       1.09472   0.00000   0.00001   0.00000   0.00001   1.09473
   D112      -0.83666   0.00000   0.00004   0.00000   0.00003  -0.83663
   D113      -1.24530   0.00000   0.00002   0.00000   0.00002  -1.24528
   D114       3.06986   0.00000   0.00002   0.00000   0.00002   3.06988
   D115       1.13848   0.00000   0.00004   0.00000   0.00004   1.13852
   D116       0.05610   0.00000  -0.00004   0.00000  -0.00004   0.05606
   D117      -3.13606   0.00000  -0.00005   0.00000  -0.00005  -3.13611
   D118      -1.73869   0.00000   0.00017   0.00000   0.00017  -1.73852
   D119       1.04808   0.00000   0.00010   0.00000   0.00010   1.04818
   D120       2.37201   0.00000   0.00014   0.00000   0.00014   2.37216
   D121      -1.12440   0.00000   0.00007   0.00001   0.00007  -1.12433
   D122       0.38078   0.00000   0.00015   0.00000   0.00015   0.38093
   D123      -3.11563   0.00000   0.00008   0.00001   0.00008  -3.11555
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000898     0.001800     YES
 RMS     Displacement     0.000150     0.001200     YES
 Predicted change in Energy=-1.742371D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5155         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.5253         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.086          -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.084          -DE/DX =    0.0                 !
 ! R5    R(2,9)                  1.4947         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.0858         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0821         -DE/DX =    0.0                 !
 ! R8    R(3,6)                  1.5476         -DE/DX =    0.0                 !
 ! R9    R(3,7)                  1.0843         -DE/DX =    0.0                 !
 ! R10   R(3,8)                  1.0843         -DE/DX =    0.0                 !
 ! R11   R(6,9)                  1.4812         -DE/DX =    0.0                 !
 ! R12   R(6,13)                 1.5089         -DE/DX =    0.0                 !
 ! R13   R(6,14)                 1.0859         -DE/DX =    0.0                 !
 ! R14   R(9,12)                 1.0092         -DE/DX =    0.0                 !
 ! R15   R(9,34)                 2.0357         -DE/DX =    0.0                 !
 ! R16   R(13,15)                1.2204         -DE/DX =    0.0                 !
 ! R17   R(13,16)                1.3029         -DE/DX =    0.0                 !
 ! R18   R(15,34)                2.0353         -DE/DX =    0.0                 !
 ! R19   R(16,17)                0.9608         -DE/DX =    0.0                 !
 ! R20   R(18,19)                1.5426         -DE/DX =    0.0                 !
 ! R21   R(18,27)                1.4802         -DE/DX =    0.0                 !
 ! R22   R(18,28)                1.0836         -DE/DX =    0.0                 !
 ! R23   R(18,29)                1.0823         -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.5465         -DE/DX =    0.0                 !
 ! R25   R(19,21)                1.0841         -DE/DX =    0.0                 !
 ! R26   R(19,22)                1.084          -DE/DX =    0.0                 !
 ! R27   R(20,23)                1.529          -DE/DX =    0.0                 !
 ! R28   R(20,24)                1.0865         -DE/DX =    0.0                 !
 ! R29   R(20,25)                1.0844         -DE/DX =    0.0                 !
 ! R30   R(23,26)                1.5065         -DE/DX =    0.0                 !
 ! R31   R(23,27)                1.4715         -DE/DX =    0.0                 !
 ! R32   R(23,36)                1.09           -DE/DX =    0.0                 !
 ! R33   R(26,31)                1.2103         -DE/DX =    0.0                 !
 ! R34   R(26,32)                1.3144         -DE/DX =    0.0                 !
 ! R35   R(27,30)                1.0146         -DE/DX =    0.0                 !
 ! R36   R(27,34)                2.0136         -DE/DX =    0.0                 !
 ! R37   R(32,33)                0.9594         -DE/DX =    0.0                 !
 ! R38   R(34,35)                2.2749         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              102.9196         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              110.292          -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.9502         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              111.1509         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              112.2143         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.283          -DE/DX =    0.0                 !
 ! A7    A(1,2,9)              103.6865         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             111.0644         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             114.0646         -DE/DX =    0.0                 !
 ! A10   A(9,2,10)             109.2016         -DE/DX =    0.0                 !
 ! A11   A(9,2,11)             109.756          -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            108.8971         -DE/DX =    0.0                 !
 ! A13   A(1,3,6)              103.6576         -DE/DX =    0.0                 !
 ! A14   A(1,3,7)              113.1372         -DE/DX =    0.0                 !
 ! A15   A(1,3,8)              110.7132         -DE/DX =    0.0                 !
 ! A16   A(6,3,7)              112.9323         -DE/DX =    0.0                 !
 ! A17   A(6,3,8)              108.5071         -DE/DX =    0.0                 !
 ! A18   A(7,3,8)              107.8147         -DE/DX =    0.0                 !
 ! A19   A(3,6,9)              106.1824         -DE/DX =    0.0                 !
 ! A20   A(3,6,13)             112.7452         -DE/DX =    0.0                 !
 ! A21   A(3,6,14)             111.1001         -DE/DX =    0.0                 !
 ! A22   A(9,6,13)             108.909          -DE/DX =    0.0                 !
 ! A23   A(9,6,14)             110.5608         -DE/DX =    0.0                 !
 ! A24   A(13,6,14)            107.3531         -DE/DX =    0.0                 !
 ! A25   A(2,9,6)              107.9288         -DE/DX =    0.0                 !
 ! A26   A(2,9,12)             109.4662         -DE/DX =    0.0                 !
 ! A27   A(2,9,34)             113.4883         -DE/DX =    0.0                 !
 ! A28   A(6,9,12)             109.7565         -DE/DX =    0.0                 !
 ! A29   A(6,9,34)             112.253          -DE/DX =    0.0                 !
 ! A30   A(12,9,34)            103.8631         -DE/DX =    0.0                 !
 ! A31   A(6,13,15)            122.0316         -DE/DX =    0.0                 !
 ! A32   A(6,13,16)            119.3268         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           118.6413         -DE/DX =    0.0                 !
 ! A34   A(13,15,34)           114.9237         -DE/DX =    0.0                 !
 ! A35   A(13,16,17)           113.9286         -DE/DX =    0.0                 !
 ! A36   A(19,18,27)           105.1992         -DE/DX =    0.0                 !
 ! A37   A(19,18,28)           111.6282         -DE/DX =    0.0                 !
 ! A38   A(19,18,29)           113.8881         -DE/DX =    0.0                 !
 ! A39   A(27,18,28)           107.5897         -DE/DX =    0.0                 !
 ! A40   A(27,18,29)           109.5251         -DE/DX =    0.0                 !
 ! A41   A(28,18,29)           108.7761         -DE/DX =    0.0                 !
 ! A42   A(18,19,20)           105.5012         -DE/DX =    0.0                 !
 ! A43   A(18,19,21)           111.168          -DE/DX =    0.0                 !
 ! A44   A(18,19,22)           110.5344         -DE/DX =    0.0                 !
 ! A45   A(20,19,21)           110.5108         -DE/DX =    0.0                 !
 ! A46   A(20,19,22)           111.4892         -DE/DX =    0.0                 !
 ! A47   A(21,19,22)           107.679          -DE/DX =    0.0                 !
 ! A48   A(19,20,23)           102.5867         -DE/DX =    0.0                 !
 ! A49   A(19,20,24)           110.8043         -DE/DX =    0.0                 !
 ! A50   A(19,20,25)           112.2014         -DE/DX =    0.0                 !
 ! A51   A(23,20,24)           110.5802         -DE/DX =    0.0                 !
 ! A52   A(23,20,25)           112.305          -DE/DX =    0.0                 !
 ! A53   A(24,20,25)           108.322          -DE/DX =    0.0                 !
 ! A54   A(20,23,26)           121.0883         -DE/DX =    0.0                 !
 ! A55   A(20,23,27)           104.7502         -DE/DX =    0.0                 !
 ! A56   A(20,23,36)           109.4523         -DE/DX =    0.0                 !
 ! A57   A(26,23,27)           108.7539         -DE/DX =    0.0                 !
 ! A58   A(26,23,36)           105.301          -DE/DX =    0.0                 !
 ! A59   A(27,23,36)           106.775          -DE/DX =    0.0                 !
 ! A60   A(23,26,31)           120.5612         -DE/DX =    0.0                 !
 ! A61   A(23,26,32)           119.2884         -DE/DX =    0.0                 !
 ! A62   A(31,26,32)           120.0862         -DE/DX =    0.0                 !
 ! A63   A(18,27,23)           102.9922         -DE/DX =    0.0                 !
 ! A64   A(18,27,30)           106.9929         -DE/DX =    0.0                 !
 ! A65   A(18,27,34)           125.6677         -DE/DX =    0.0                 !
 ! A66   A(23,27,30)           107.4397         -DE/DX =    0.0                 !
 ! A67   A(23,27,34)           110.6386         -DE/DX =    0.0                 !
 ! A68   A(30,27,34)           102.0852         -DE/DX =    0.0                 !
 ! A69   A(26,32,33)           113.3536         -DE/DX =    0.0                 !
 ! A70   A(9,34,15)             81.7155         -DE/DX =    0.0                 !
 ! A71   A(9,34,35)             94.5511         -DE/DX =    0.0                 !
 ! A72   A(15,34,27)            89.2269         -DE/DX =    0.0                 !
 ! A73   A(15,34,35)           158.8322         -DE/DX =    0.0                 !
 ! A74   A(27,34,35)            96.8581         -DE/DX =    0.0                 !
 ! A75   L(9,34,27,15,-1)      170.9424         -DE/DX =    0.0                 !
 ! A76   L(9,34,27,15,-2)      171.6474         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,9)             39.3732         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)           -77.7907         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)           158.6982         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,9)            -79.2802         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           163.5559         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)            40.0447         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,9)            160.0808         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)            42.9169         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)           -80.5943         -DE/DX =    0.0                 !
 ! D10   D(2,1,3,6)            -35.3538         -DE/DX =    0.0                 !
 ! D11   D(2,1,3,7)           -158.0296         -DE/DX =    0.0                 !
 ! D12   D(2,1,3,8)             80.8212         -DE/DX =    0.0                 !
 ! D13   D(4,1,3,6)             82.6976         -DE/DX =    0.0                 !
 ! D14   D(4,1,3,7)            -39.9782         -DE/DX =    0.0                 !
 ! D15   D(4,1,3,8)           -161.1274         -DE/DX =    0.0                 !
 ! D16   D(5,1,3,6)           -155.8803         -DE/DX =    0.0                 !
 ! D17   D(5,1,3,7)             81.4439         -DE/DX =    0.0                 !
 ! D18   D(5,1,3,8)            -39.7053         -DE/DX =    0.0                 !
 ! D19   D(1,2,9,6)            -28.4055         -DE/DX =    0.0                 !
 ! D20   D(1,2,9,12)          -147.8233         -DE/DX =    0.0                 !
 ! D21   D(1,2,9,34)            96.6653         -DE/DX =    0.0                 !
 ! D22   D(10,2,9,6)            90.0531         -DE/DX =    0.0                 !
 ! D23   D(10,2,9,12)          -29.3647         -DE/DX =    0.0                 !
 ! D24   D(10,2,9,34)         -144.8761         -DE/DX =    0.0                 !
 ! D25   D(11,2,9,6)          -150.6405         -DE/DX =    0.0                 !
 ! D26   D(11,2,9,12)           89.9417         -DE/DX =    0.0                 !
 ! D27   D(11,2,9,34)          -25.5697         -DE/DX =    0.0                 !
 ! D28   D(1,3,6,9)             18.3586         -DE/DX =    0.0                 !
 ! D29   D(1,3,6,13)          -100.8211         -DE/DX =    0.0                 !
 ! D30   D(1,3,6,14)           138.6201         -DE/DX =    0.0                 !
 ! D31   D(7,3,6,9)            141.1699         -DE/DX =    0.0                 !
 ! D32   D(7,3,6,13)            21.9902         -DE/DX =    0.0                 !
 ! D33   D(7,3,6,14)           -98.5686         -DE/DX =    0.0                 !
 ! D34   D(8,3,6,9)            -99.3625         -DE/DX =    0.0                 !
 ! D35   D(8,3,6,13)           141.4578         -DE/DX =    0.0                 !
 ! D36   D(8,3,6,14)            20.8989         -DE/DX =    0.0                 !
 ! D37   D(3,6,9,2)              6.0981         -DE/DX =    0.0                 !
 ! D38   D(3,6,9,12)           125.3318         -DE/DX =    0.0                 !
 ! D39   D(3,6,9,34)          -119.7049         -DE/DX =    0.0                 !
 ! D40   D(13,6,9,2)           127.7634         -DE/DX =    0.0                 !
 ! D41   D(13,6,9,12)         -113.0028         -DE/DX =    0.0                 !
 ! D42   D(13,6,9,34)            1.9604         -DE/DX =    0.0                 !
 ! D43   D(14,6,9,2)          -114.5126         -DE/DX =    0.0                 !
 ! D44   D(14,6,9,12)            4.7211         -DE/DX =    0.0                 !
 ! D45   D(14,6,9,34)          119.6844         -DE/DX =    0.0                 !
 ! D46   D(3,6,13,15)          113.0757         -DE/DX =    0.0                 !
 ! D47   D(3,6,13,16)          -66.7093         -DE/DX =    0.0                 !
 ! D48   D(9,6,13,15)           -4.5082         -DE/DX =    0.0                 !
 ! D49   D(9,6,13,16)          175.7068         -DE/DX =    0.0                 !
 ! D50   D(14,6,13,15)        -124.2425         -DE/DX =    0.0                 !
 ! D51   D(14,6,13,16)          55.9725         -DE/DX =    0.0                 !
 ! D52   D(2,9,34,15)         -122.714          -DE/DX =    0.0                 !
 ! D53   D(2,9,34,35)           78.2587         -DE/DX =    0.0                 !
 ! D54   D(6,9,34,15)            0.0016         -DE/DX =    0.0                 !
 ! D55   D(6,9,34,35)         -159.0256         -DE/DX =    0.0                 !
 ! D56   D(12,9,34,15)         118.502          -DE/DX =    0.0                 !
 ! D57   D(12,9,34,35)         -40.5253         -DE/DX =    0.0                 !
 ! D58   D(6,13,15,34)           4.698          -DE/DX =    0.0                 !
 ! D59   D(16,13,15,34)       -175.5156         -DE/DX =    0.0                 !
 ! D60   D(6,13,16,17)          -1.7251         -DE/DX =    0.0                 !
 ! D61   D(15,13,16,17)        178.4825         -DE/DX =    0.0                 !
 ! D62   D(13,15,34,9)          -2.5324         -DE/DX =    0.0                 !
 ! D63   D(13,15,34,27)       -174.1798         -DE/DX =    0.0                 !
 ! D64   D(13,15,34,35)         78.6106         -DE/DX =    0.0                 !
 ! D65   D(27,18,19,20)         15.2943         -DE/DX =    0.0                 !
 ! D66   D(27,18,19,21)       -104.5284         -DE/DX =    0.0                 !
 ! D67   D(27,18,19,22)        135.947          -DE/DX =    0.0                 !
 ! D68   D(28,18,19,20)       -101.1029         -DE/DX =    0.0                 !
 ! D69   D(28,18,19,21)        139.0744         -DE/DX =    0.0                 !
 ! D70   D(28,18,19,22)         19.5498         -DE/DX =    0.0                 !
 ! D71   D(29,18,19,20)        135.2351         -DE/DX =    0.0                 !
 ! D72   D(29,18,19,21)         15.4124         -DE/DX =    0.0                 !
 ! D73   D(29,18,19,22)       -104.1122         -DE/DX =    0.0                 !
 ! D74   D(19,18,27,23)        -36.7514         -DE/DX =    0.0                 !
 ! D75   D(19,18,27,30)         76.3354         -DE/DX =    0.0                 !
 ! D76   D(19,18,27,34)       -164.4025         -DE/DX =    0.0                 !
 ! D77   D(28,18,27,23)         82.3794         -DE/DX =    0.0                 !
 ! D78   D(28,18,27,30)       -164.5338         -DE/DX =    0.0                 !
 ! D79   D(28,18,27,34)        -45.2718         -DE/DX =    0.0                 !
 ! D80   D(29,18,27,23)       -159.5422         -DE/DX =    0.0                 !
 ! D81   D(29,18,27,30)        -46.4554         -DE/DX =    0.0                 !
 ! D82   D(29,18,27,34)         72.8066         -DE/DX =    0.0                 !
 ! D83   D(18,19,20,23)         11.0922         -DE/DX =    0.0                 !
 ! D84   D(18,19,20,24)       -106.9507         -DE/DX =    0.0                 !
 ! D85   D(18,19,20,25)        131.8326         -DE/DX =    0.0                 !
 ! D86   D(21,19,20,23)        131.3476         -DE/DX =    0.0                 !
 ! D87   D(21,19,20,24)         13.3046         -DE/DX =    0.0                 !
 ! D88   D(21,19,20,25)       -107.912          -DE/DX =    0.0                 !
 ! D89   D(22,19,20,23)       -108.9338         -DE/DX =    0.0                 !
 ! D90   D(22,19,20,24)        133.0232         -DE/DX =    0.0                 !
 ! D91   D(22,19,20,25)         11.8065         -DE/DX =    0.0                 !
 ! D92   D(19,20,23,26)       -157.2948         -DE/DX =    0.0                 !
 ! D93   D(19,20,23,27)        -34.1356         -DE/DX =    0.0                 !
 ! D94   D(19,20,23,36)         80.0381         -DE/DX =    0.0                 !
 ! D95   D(24,20,23,26)        -39.0935         -DE/DX =    0.0                 !
 ! D96   D(24,20,23,27)         84.0657         -DE/DX =    0.0                 !
 ! D97   D(24,20,23,36)       -161.7606         -DE/DX =    0.0                 !
 ! D98   D(25,20,23,26)         82.0362         -DE/DX =    0.0                 !
 ! D99   D(25,20,23,27)       -154.8046         -DE/DX =    0.0                 !
 ! D100  D(25,20,23,36)        -40.6309         -DE/DX =    0.0                 !
 ! D101  D(20,23,26,31)        144.8559         -DE/DX =    0.0                 !
 ! D102  D(20,23,26,32)        -38.0555         -DE/DX =    0.0                 !
 ! D103  D(27,23,26,31)         23.6108         -DE/DX =    0.0                 !
 ! D104  D(27,23,26,32)       -159.3006         -DE/DX =    0.0                 !
 ! D105  D(36,23,26,31)        -90.5243         -DE/DX =    0.0                 !
 ! D106  D(36,23,26,32)         86.5643         -DE/DX =    0.0                 !
 ! D107  D(20,23,27,18)         44.6924         -DE/DX =    0.0                 !
 ! D108  D(20,23,27,30)        -68.067          -DE/DX =    0.0                 !
 ! D109  D(20,23,27,34)       -178.7271         -DE/DX =    0.0                 !
 ! D110  D(26,23,27,18)        175.4821         -DE/DX =    0.0                 !
 ! D111  D(26,23,27,30)         62.7227         -DE/DX =    0.0                 !
 ! D112  D(26,23,27,34)        -47.9374         -DE/DX =    0.0                 !
 ! D113  D(36,23,27,18)        -71.3503         -DE/DX =    0.0                 !
 ! D114  D(36,23,27,30)        175.8903         -DE/DX =    0.0                 !
 ! D115  D(36,23,27,34)         65.2302         -DE/DX =    0.0                 !
 ! D116  D(23,26,32,33)          3.2144         -DE/DX =    0.0                 !
 ! D117  D(31,26,32,33)       -179.6829         -DE/DX =    0.0                 !
 ! D118  D(18,27,34,15)        -99.6198         -DE/DX =    0.0                 !
 ! D119  D(18,27,34,35)         60.0506         -DE/DX =    0.0                 !
 ! D120  D(23,27,34,15)        135.9063         -DE/DX =    0.0                 !
 ! D121  D(23,27,34,35)        -64.4233         -DE/DX =    0.0                 !
 ! D122  D(30,27,34,15)         21.8172         -DE/DX =    0.0                 !
 ! D123  D(30,27,34,35)       -178.5125         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   21       0.430 Angstoms.
 Leave Link  103 at Thu Mar 10 08:45:14 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.904648   -1.232044    1.306071
      2          6           0       -2.390957   -1.769780   -0.014463
      3          6           0       -3.763675   -0.045714    0.880224
      4          1           0       -2.075747   -0.911600    1.930273
      5          1           0       -3.474137   -1.975305    1.852236
      6          6           0       -3.007960    0.533380   -0.339846
      7          1           0       -3.908440    0.681291    1.671507
      8          1           0       -4.742222   -0.378766    0.552620
      9          7           0       -2.098281   -0.537534   -0.808289
     10          1           0       -3.155022   -2.349424   -0.523525
     11          1           0       -1.495063   -2.370389    0.072228
     12          1           0       -2.262758   -0.720969   -1.786930
     13          6           0       -2.189997    1.753272    0.005828
     14          1           0       -3.698413    0.819017   -1.127806
     15          8           0       -0.970285    1.747129   -0.033373
     16          8           0       -2.797850    2.849228    0.361939
     17          1           0       -3.756405    2.785587    0.347316
     18          6           0        2.623363    1.372029   -1.245249
     19          6           0        3.985142    1.384939   -0.520773
     20          6           0        3.828659    0.411586    0.670726
     21          1           0        4.231702    2.380073   -0.168455
     22          1           0        4.775617    1.067888   -1.191364
     23          6           0        2.502311   -0.283256    0.361355
     24          1           0        3.764668    0.956627    1.608439
     25          1           0        4.653922   -0.288509    0.739005
     26          6           0        1.690974   -0.932081    1.452425
     27          7           0        1.680602    0.750153   -0.288390
     28          1           0        2.648475    0.749375   -2.131771
     29          1           0        2.263823    2.355150   -1.520124
     30          1           0        1.463707    1.451237    0.412287
     31          8           0        0.481436   -0.911611    1.414885
     32          8           0        2.309453   -1.572722    2.419239
     33          1           0        3.265595   -1.522525    2.357902
     34         29           0       -0.143503    0.026639   -0.739582
     35         17           0        0.547551   -1.533132   -2.244544
     36          1           0        2.666683   -1.066097   -0.379130
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515536   0.000000
     3  C    1.525337   2.378491   0.000000
     4  H    1.085996   2.148913   2.168286   0.000000
     5  H    1.083998   2.167968   2.179899   1.758707   0.000000
     6  C    2.415872   2.406473   1.547587   2.847882   3.363933
     7  H    2.191345   3.339611   1.084261   2.441931   2.697922
     8  H    2.161585   2.790153   1.084344   3.048266   2.417846
     9  N    2.367085   1.494740   2.422085   2.764083   3.322432
    10  H    2.158391   1.085784   2.765511   3.041923   2.426117
    11  H    2.192060   1.082069   3.347174   2.432610   2.690958
    12  H    3.199981   2.063511   3.134075   3.726783   4.035384
    13  C    3.333687   3.528837   2.545070   3.289086   4.354368
    14  H    3.280347   3.106581   2.187282   3.870391   4.091355
    15  O    3.796227   3.793061   3.442669   3.485225   4.866345
    16  O    4.190414   4.652147   3.095501   4.138228   5.094552
    17  H    4.217353   4.769350   2.881026   4.358848   5.001055
    18  C    6.621883   6.043939   6.879091   6.113963   7.614366
    19  C    7.593099   7.131846   8.003357   6.929365   8.518407
    20  C    6.960072   6.626572   7.608978   6.180557   7.773290
    21  H    8.133210   7.816943   8.420821   7.417795   9.079232
    22  H    8.397222   7.797258   8.857262   7.784869   9.304997
    23  C    5.570268   5.127871   6.291918   4.880055   6.387776
    24  H    7.025773   6.925231   7.629609   6.140383   7.813831
    25  H    7.638312   7.238245   8.422282   6.862639   8.375555
    26  C    4.607726   4.417653   5.555741   3.796966   5.284557
    27  N    5.243656   4.796112   5.624875   4.668410   6.211420
    28  H    6.825097   6.018721   7.128811   6.448047   7.796317
    29  H    6.896987   6.399143   6.917843   6.434964   7.940393
    30  H    5.203977   5.041378   5.457596   4.518298   6.180368
    31  O    3.402951   3.321163   4.365387   2.608603   4.119378
    32  O    5.342476   5.296753   6.448504   4.461631   5.825245
    33  H    6.265990   6.138878   7.333154   5.393147   6.773825
    34  Cu   3.659631   2.967148   3.966693   3.426658   4.671020
    35  Cl   4.961371   3.696497   5.528404   4.969617   5.757873
    36  H    5.822986   5.119362   6.631490   5.277107   6.596615
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208683   0.000000
     8  H    2.153177   1.752375   0.000000
     9  N    1.481152   3.303271   2.977869   0.000000
    10  H    2.892391   3.817203   2.749689   2.116775   0.000000
    11  H    3.300082   4.206523   3.839451   2.120976   1.763753
    12  H    2.054938   4.078650   3.426126   1.009177   2.245928
    13  C    1.508870   2.622341   3.370225   2.432898   4.247776
    14  H    1.085908   2.810557   2.312586   2.121968   3.271002
    15  O    2.391491   3.560250   4.369247   2.663186   4.668519
    16  O    2.428950   2.765561   3.773179   3.650889   5.285603
    17  H    2.470789   2.490915   3.320710   3.889464   5.242935
    18  C    5.764970   7.186726   7.781353   5.111878   6.910849
    19  C    7.047081   8.222521   8.968261   6.386439   8.057754
    20  C    6.911978   7.806216   8.608054   6.181984   7.604025
    21  H    7.473443   8.516644   9.416074   6.999322   8.778263
    22  H    7.848239   9.151958   9.783841   7.069272   8.661355
    23  C    5.614416   6.613969   7.247687   4.753754   6.087485
    24  H    7.059989   7.678306   8.675552   6.515157   7.959733
    25  H    7.780993   8.667417   9.398426   6.931694   8.174409
    26  C    5.238301   5.831330   6.519342   4.430006   5.421892
    27  N    4.693852   5.923118   6.575289   4.025965   5.748558
    28  H    5.937415   7.580415   7.943617   5.093077   6.772708
    29  H    5.701192   7.147387   7.800976   5.282261   7.245005
    30  H    4.626442   5.571213   6.471642   4.258260   6.054207
    31  O    4.164488   4.676987   5.321092   3.425985   4.364466
    32  O    6.350047   6.655965   7.391611   5.560276   6.254887
    33  H    7.131765   7.536228   8.288086   6.306040   7.085951
    34  Cu   2.936271   4.518481   4.793992   2.035723   3.842083
    35  Cl   4.532108   6.332060   6.094127   3.170878   4.163806
    36  H    5.895883   7.105682   7.498830   4.813360   5.963222
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601233   0.000000
    13  C    4.182335   3.056328   0.000000
    14  H    4.057974   2.206153   2.105535   0.000000
    15  O    4.152168   3.291953   1.220357   3.082508   0.000000
    16  O    5.387540   4.201222   1.302850   2.674342   2.170458
    17  H    5.636793   4.368286   1.906809   2.459013   2.997630
    18  C    5.718643   5.343055   4.987883   6.347005   3.810991
    19  C    6.669841   6.713736   6.208488   7.728245   4.992494
    20  C    6.036522   6.665441   6.202131   7.749679   5.030834
    21  H    7.444505   7.376579   6.454570   8.139040   5.242092
    22  H    7.262220   7.286524   7.100902   8.477923   5.900653
    23  C    4.518707   5.245245   5.127534   6.471599   4.041930
    24  H    6.410441   7.118477   6.217801   7.950066   5.073482
    25  H    6.526012   7.376166   7.179530   8.629780   6.030929
    26  C    3.758258   5.115661   4.936163   6.226511   4.058086
    27  N    4.466842   4.467651   4.009283   5.444554   2.843624
    28  H    5.635552   5.138193   5.384046   6.426179   4.300490
    29  H    6.244640   5.479382   4.746293   6.169431   3.611035
    30  H    4.845079   4.841649   3.688629   5.423935   2.492084
    31  O    2.799519   4.221203   4.027853   5.189556   3.357655
    32  O    4.540823   6.270761   6.093590   7.375391   5.271944
    33  H    5.348555   6.955919   6.784289   8.132059   5.861016
    34  Cu   2.869058   2.479333   2.779395   3.662781   2.035285
    35  Cl   3.200110   2.960887   4.833094   4.980755   4.237124
    36  H    4.384636   5.138132   5.628888   6.680465   4.611000
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960776   0.000000
    18  C    5.844204   6.725760   0.000000
    19  C    6.995163   7.914982   1.542554   0.000000
    20  C    7.067395   7.954475   2.458891   1.546471   0.000000
    21  H    7.065127   8.015005   2.182290   1.084072   2.177524
    22  H    7.933684   8.838181   2.174305   1.084004   2.189712
    23  C    6.156636   6.970619   2.309935   2.399961   1.528958
    24  H    6.942791   7.842326   3.101398   2.183026   1.086495
    25  H    8.094226   8.963096   3.289045   2.198803   1.084368
    26  C    5.969674   6.687022   3.668203   3.811207   2.643140
    27  N    4.988545   5.840219   1.480239   2.401636   2.376695
    28  H    6.347474   7.163415   1.083628   2.187678   3.059562
    29  H    5.422804   6.317891   1.082290   2.214261   3.320538
    30  H    4.485285   5.388347   2.024475   2.689355   2.596279
    31  O    5.099640   5.724358   4.108428   4.614853   3.675395
    32  O    7.061917   7.751281   4.711536   4.494370   3.050043
    33  H    7.737019   8.480022   4.666219   4.154258   2.627620
    34  Cu   4.028140   4.673992   3.117904   4.351846   4.232638
    35  Cl   6.098404   6.625187   3.707769   4.827375   4.800666
    36  H    6.763141   7.524577   2.587759   2.786749   2.153121
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750434   0.000000
    23  C    3.219443   3.066667   0.000000
    24  H    2.324150   2.978807   2.164734   0.000000
    25  H    2.850103   2.362403   2.184509   1.759844   0.000000
    26  C    4.478048   4.528191   1.506544   2.809228   3.114838
    27  N    3.029709   3.239666   1.471499   2.825584   3.312853
    28  H    3.003397   2.347456   2.702475   3.908709   3.652448
    29  H    2.387504   2.841521   3.249312   3.741164   4.219617
    30  H    2.976876   3.699649   2.022316   2.640046   3.648416
    31  O    5.235136   5.399162   2.364042   3.782511   4.272554
    32  O    5.100568   5.107958   2.436145   3.028639   3.157361
    33  H    4.748275   4.646255   2.470746   2.637605   2.463955
    34  Cu   5.000726   5.048371   2.882435   4.653158   5.029993
    35  Cl   5.761622   5.074548   3.489125   5.603055   5.226178
    36  H    3.790746   3.108250   1.090035   3.040956   2.409147
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420838   0.000000
    28  H    4.073151   2.082025   0.000000
    29  H    4.468791   2.105547   1.760847   0.000000
    30  H    2.610315   1.014648   2.892838   2.278476   0.000000
    31  O    1.210294   2.664697   4.475902   4.739505   2.748293
    32  O    1.314407   3.622493   5.120426   5.563168   3.726590
    33  H    1.909959   3.831466   5.069470   5.574853   3.984405
    34  Cu   3.014855   2.013556   3.202448   3.438957   2.437090
    35  Cl   3.916154   3.213057   3.104261   4.311509   4.099336
    36  H    2.079558   2.068660   2.523493   3.628924   2.900080
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.188022   0.000000
    33  H    3.002339   0.959422   0.000000
    34  Cu   2.431582   4.307331   4.859657   0.000000
    35  Cl   3.712423   4.985654   5.345128   2.274940   0.000000
    36  H    2.831548   2.866209   2.838726   3.036633   2.861575
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.86D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.879706   -1.694275    0.839128
      2          6           0       -2.333997   -1.748387   -0.573714
      3          6           0       -3.761759   -0.450037    0.816611
      4          1           0       -2.068025   -1.586340    1.552510
      5          1           0       -3.438307   -2.588111    1.092254
      6          6           0       -3.003300    0.518621   -0.122253
      7          1           0       -3.935830   -0.033305    1.802337
      8          1           0       -4.726950   -0.672094    0.375138
      9          7           0       -2.060701   -0.316071   -0.902387
     10          1           0       -3.076076   -2.137871   -1.264039
     11          1           0       -1.424793   -2.326509   -0.673696
     12          1           0       -2.206568   -0.163733   -1.889278
     13          6           0       -2.220912    1.566957    0.629779
     14          1           0       -3.689303    1.039053   -0.783877
     15          8           0       -1.000988    1.597014    0.617373
     16          8           0       -2.860825    2.468522    1.319062
     17          1           0       -3.817197    2.395643    1.263084
     18          6           0        2.617821    1.716969   -0.571527
     19          6           0        3.968366    1.511524    0.144918
     20          6           0        3.819093    0.192240    0.937874
     21          1           0        4.185073    2.335296    0.815478
     22          1           0        4.775975    1.452476   -0.575738
     23          6           0        2.514970   -0.383179    0.384821
     24          1           0        3.728190    0.389977    2.002350
     25          1           0        4.660430   -0.474728    0.785688
     26          6           0        1.704487   -1.375294    1.177601
     27          7           0        1.677217    0.792798    0.100990
     28          1           0        2.671057    1.428237   -1.614624
     29          1           0        2.237939    2.728469   -0.509008
     30          1           0        1.432984    1.214157    0.991112
     31          8           0        0.495474   -1.365933    1.122739
     32          8           0        2.324806   -2.291424    1.887232
     33          1           0        3.280186   -2.205781    1.867101
     34         29           0       -0.121720    0.228668   -0.606108
     35         17           0        0.629298   -0.722965   -2.531131
     36          1           0        2.709300   -0.869173   -0.571328
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5133007      0.2435249      0.2352899
 Leave Link  202 at Thu Mar 10 08:45:15 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42008-102.75235 -39.82109 -34.88763 -34.87650
 Alpha  occ. eigenvalues --  -34.85029 -19.80303 -19.78955 -19.76179 -19.73557
 Alpha  occ. eigenvalues --  -14.88106 -14.87963 -10.79782 -10.78134 -10.68172
 Alpha  occ. eigenvalues --  -10.67091 -10.64055 -10.63943 -10.62175 -10.61661
 Alpha  occ. eigenvalues --  -10.60534 -10.60527  -9.82994  -7.48075  -7.47749
 Alpha  occ. eigenvalues --   -7.47732  -4.80229  -3.25687  -3.23532  -3.18169
 Alpha  occ. eigenvalues --   -1.32074  -1.30061  -1.22932  -1.20876  -1.11268
 Alpha  occ. eigenvalues --   -1.10666  -0.92277  -0.91080  -0.89786  -0.88762
 Alpha  occ. eigenvalues --   -0.87106  -0.79002  -0.77840  -0.75191  -0.74667
 Alpha  occ. eigenvalues --   -0.71069  -0.70799  -0.67382  -0.66280  -0.65303
 Alpha  occ. eigenvalues --   -0.63797  -0.62831  -0.59963  -0.58990  -0.58451
 Alpha  occ. eigenvalues --   -0.57519  -0.56576  -0.56053  -0.55790  -0.55330
 Alpha  occ. eigenvalues --   -0.54553  -0.53918  -0.53714  -0.52927  -0.52300
 Alpha  occ. eigenvalues --   -0.51326  -0.49510  -0.47990  -0.47573  -0.46294
 Alpha  occ. eigenvalues --   -0.45431  -0.45326  -0.44594  -0.43927  -0.43404
 Alpha  occ. eigenvalues --   -0.43343  -0.42820  -0.41978  -0.40798  -0.40495
 Alpha  occ. eigenvalues --   -0.39686  -0.38614  -0.34679  -0.34545  -0.34163
 Alpha virt. eigenvalues --   -0.00547   0.00124   0.01226   0.01993   0.02034
 Alpha virt. eigenvalues --    0.02118   0.02831   0.03271   0.03353   0.04628
 Alpha virt. eigenvalues --    0.04882   0.05252   0.05368   0.05775   0.06097
 Alpha virt. eigenvalues --    0.06320   0.06485   0.07688   0.08233   0.08489
 Alpha virt. eigenvalues --    0.08767   0.09199   0.09702   0.09936   0.10062
 Alpha virt. eigenvalues --    0.10796   0.11369   0.11686   0.11959   0.12337
 Alpha virt. eigenvalues --    0.12706   0.13090   0.13450   0.13776   0.14115
 Alpha virt. eigenvalues --    0.14463   0.14653   0.14853   0.15387   0.15606
 Alpha virt. eigenvalues --    0.16144   0.16376   0.16600   0.16686   0.16809
 Alpha virt. eigenvalues --    0.17216   0.17637   0.17830   0.17962   0.18447
 Alpha virt. eigenvalues --    0.18646   0.18779   0.18986   0.19208   0.19491
 Alpha virt. eigenvalues --    0.19717   0.20187   0.20237   0.20558   0.21000
 Alpha virt. eigenvalues --    0.21209   0.21530   0.21741   0.22085   0.22260
 Alpha virt. eigenvalues --    0.22661   0.22887   0.23588   0.23863   0.24452
 Alpha virt. eigenvalues --    0.24792   0.25369   0.25544   0.26352   0.26514
 Alpha virt. eigenvalues --    0.27063   0.27676   0.28154   0.28809   0.28886
 Alpha virt. eigenvalues --    0.29277   0.29929   0.30874   0.31459   0.31797
 Alpha virt. eigenvalues --    0.32071   0.32626   0.32740   0.32941   0.33658
 Alpha virt. eigenvalues --    0.33846   0.34040   0.34573   0.34734   0.35771
 Alpha virt. eigenvalues --    0.36334   0.36827   0.37215   0.37916   0.38272
 Alpha virt. eigenvalues --    0.38595   0.39014   0.39092   0.39660   0.40161
 Alpha virt. eigenvalues --    0.40923   0.41110   0.41273   0.42853   0.43380
 Alpha virt. eigenvalues --    0.44017   0.44332   0.44766   0.45186   0.45651
 Alpha virt. eigenvalues --    0.46184   0.46612   0.46881   0.47688   0.48077
 Alpha virt. eigenvalues --    0.48339   0.49486   0.49916   0.50153   0.50637
 Alpha virt. eigenvalues --    0.52369   0.52592   0.54549   0.55463   0.56967
 Alpha virt. eigenvalues --    0.57929   0.58752   0.61846   0.63352   0.64986
 Alpha virt. eigenvalues --    0.67248   0.71523   0.74046   0.75113   0.76469
 Alpha virt. eigenvalues --    0.77063   0.77668   0.78655   0.78812   0.79728
 Alpha virt. eigenvalues --    0.80269   0.80752   0.81704   0.81745   0.82249
 Alpha virt. eigenvalues --    0.83728   0.83964   0.85082   0.85365   0.86240
 Alpha virt. eigenvalues --    0.87000   0.87671   0.89231   0.89759   0.90156
 Alpha virt. eigenvalues --    0.90913   0.93592   0.94833   0.95505   0.97793
 Alpha virt. eigenvalues --    0.98880   0.99929   1.00744   1.02828   1.03491
 Alpha virt. eigenvalues --    1.03775   1.05911   1.06381   1.08203   1.08429
 Alpha virt. eigenvalues --    1.10389   1.10878   1.11294   1.12124   1.12395
 Alpha virt. eigenvalues --    1.13522   1.14019   1.14310   1.15079   1.15275
 Alpha virt. eigenvalues --    1.18040   1.19237   1.19536   1.21495   1.21927
 Alpha virt. eigenvalues --    1.22227   1.23037   1.23174   1.24850   1.25976
 Alpha virt. eigenvalues --    1.26299   1.26715   1.29666   1.30240   1.30716
 Alpha virt. eigenvalues --    1.32100   1.32988   1.33842   1.34432   1.38554
 Alpha virt. eigenvalues --    1.40502   1.41202   1.41486   1.41600   1.43278
 Alpha virt. eigenvalues --    1.44202   1.45636   1.46349   1.48149   1.48677
 Alpha virt. eigenvalues --    1.49949   1.51612   1.52820   1.53186   1.54069
 Alpha virt. eigenvalues --    1.54793   1.56625   1.58028   1.61155   1.61614
 Alpha virt. eigenvalues --    1.64660   1.64918   1.66032   1.68903   1.70491
 Alpha virt. eigenvalues --    1.71132   1.73043   1.74404   1.76394   1.78152
 Alpha virt. eigenvalues --    1.78969   1.79882   1.80531   1.81643   1.84027
 Alpha virt. eigenvalues --    1.86812   1.87725   1.88320   1.89474   1.90305
 Alpha virt. eigenvalues --    1.90992   1.92288   1.92944   1.93517   1.95787
 Alpha virt. eigenvalues --    1.96687   1.97308   1.98941   2.00606   2.01128
 Alpha virt. eigenvalues --    2.02312   2.03817   2.04666   2.05894   2.06401
 Alpha virt. eigenvalues --    2.07374   2.07986   2.09141   2.11520   2.13691
 Alpha virt. eigenvalues --    2.14259   2.16169   2.17605   2.17923   2.19601
 Alpha virt. eigenvalues --    2.20473   2.22490   2.23395   2.24715   2.25280
 Alpha virt. eigenvalues --    2.25606   2.27498   2.30918   2.32569   2.33834
 Alpha virt. eigenvalues --    2.36096   2.37155   2.38578   2.39328   2.40750
 Alpha virt. eigenvalues --    2.41064   2.43312   2.44734   2.45803   2.46733
 Alpha virt. eigenvalues --    2.47423   2.48619   2.49583   2.51627   2.51887
 Alpha virt. eigenvalues --    2.52966   2.53441   2.54292   2.55580   2.56028
 Alpha virt. eigenvalues --    2.57325   2.57622   2.58879   2.58992   2.59528
 Alpha virt. eigenvalues --    2.61291   2.61601   2.62677   2.63473   2.63992
 Alpha virt. eigenvalues --    2.64971   2.66322   2.68400   2.68594   2.69212
 Alpha virt. eigenvalues --    2.69932   2.71146   2.72245   2.72751   2.73350
 Alpha virt. eigenvalues --    2.75014   2.75751   2.76551   2.77750   2.79048
 Alpha virt. eigenvalues --    2.81048   2.82511   2.83507   2.85163   2.86285
 Alpha virt. eigenvalues --    2.87568   2.89242   2.90041   2.91937   2.92431
 Alpha virt. eigenvalues --    2.92677   2.95835   2.96528   2.98185   2.99263
 Alpha virt. eigenvalues --    3.00863   3.02239   3.02553   3.05157   3.05308
 Alpha virt. eigenvalues --    3.06536   3.08585   3.11036   3.11823   3.13318
 Alpha virt. eigenvalues --    3.14854   3.18708   3.20357   3.23059   3.23721
 Alpha virt. eigenvalues --    3.26486   3.36954   3.39561   3.42571   3.45728
 Alpha virt. eigenvalues --    3.46425   3.49165   3.49778   3.52571   3.54866
 Alpha virt. eigenvalues --    3.56420   3.57370   3.61486   3.65096   3.67453
 Alpha virt. eigenvalues --    3.68878   3.69498   3.70790   3.73948   3.74878
 Alpha virt. eigenvalues --    3.77995   4.00485   4.10542   4.26335   4.52625
 Alpha virt. eigenvalues --    4.55173   4.58770   4.61143   4.61874   4.64465
 Alpha virt. eigenvalues --    4.67315   4.68326   4.70740   4.78440   4.84577
 Alpha virt. eigenvalues --    4.90400   4.95718   4.96030   4.99763   5.03586
 Alpha virt. eigenvalues --    5.15637  41.59591
  Beta  occ. eigenvalues -- -325.41968-102.75162 -39.79280 -34.84992 -34.84654
  Beta  occ. eigenvalues --  -34.84215 -19.80301 -19.78955 -19.76003 -19.73552
  Beta  occ. eigenvalues --  -14.87888 -14.87736 -10.79784 -10.78135 -10.68176
  Beta  occ. eigenvalues --  -10.67100 -10.64063 -10.63950 -10.62175 -10.61656
  Beta  occ. eigenvalues --  -10.60533 -10.60518  -9.82923  -7.47832  -7.47707
  Beta  occ. eigenvalues --   -7.47692  -4.73830  -3.16038  -3.15139  -3.14561
  Beta  occ. eigenvalues --   -1.31967  -1.30058  -1.22684  -1.20865  -1.10966
  Beta  occ. eigenvalues --   -1.10347  -0.92155  -0.90936  -0.89759  -0.88738
  Beta  occ. eigenvalues --   -0.86525  -0.78860  -0.77808  -0.75020  -0.74628
  Beta  occ. eigenvalues --   -0.70952  -0.70734  -0.67284  -0.65405  -0.65146
  Beta  occ. eigenvalues --   -0.62868  -0.60077  -0.59711  -0.58211  -0.57361
  Beta  occ. eigenvalues --   -0.56335  -0.56002  -0.55460  -0.54779  -0.53544
  Beta  occ. eigenvalues --   -0.52918  -0.52247  -0.51100  -0.50823  -0.50541
  Beta  occ. eigenvalues --   -0.49222  -0.47763  -0.47239  -0.46168  -0.45431
  Beta  occ. eigenvalues --   -0.45164  -0.44761  -0.43860  -0.43582  -0.43355
  Beta  occ. eigenvalues --   -0.42831  -0.41801  -0.41016  -0.40737  -0.39025
  Beta  occ. eigenvalues --   -0.38632  -0.37686  -0.34404  -0.34241
  Beta virt. eigenvalues --   -0.03936  -0.00499   0.00142   0.01275   0.02003
  Beta virt. eigenvalues --    0.02037   0.02126   0.02846   0.03294   0.03360
  Beta virt. eigenvalues --    0.04655   0.04890   0.05279   0.05376   0.05780
  Beta virt. eigenvalues --    0.06115   0.06328   0.06505   0.07704   0.08293
  Beta virt. eigenvalues --    0.08509   0.08779   0.09204   0.09718   0.09989
  Beta virt. eigenvalues --    0.10103   0.10825   0.11401   0.11720   0.11980
  Beta virt. eigenvalues --    0.12341   0.12712   0.13127   0.13489   0.13802
  Beta virt. eigenvalues --    0.14130   0.14519   0.14678   0.14906   0.15430
  Beta virt. eigenvalues --    0.15643   0.16177   0.16391   0.16621   0.16705
  Beta virt. eigenvalues --    0.16921   0.17222   0.17652   0.17879   0.18068
  Beta virt. eigenvalues --    0.18475   0.18668   0.18826   0.19009   0.19216
  Beta virt. eigenvalues --    0.19534   0.19734   0.20196   0.20248   0.20630
  Beta virt. eigenvalues --    0.21019   0.21225   0.21560   0.21767   0.22108
  Beta virt. eigenvalues --    0.22323   0.22687   0.22935   0.23608   0.23899
  Beta virt. eigenvalues --    0.24522   0.24823   0.25401   0.25599   0.26397
  Beta virt. eigenvalues --    0.26545   0.27089   0.27729   0.28225   0.28832
  Beta virt. eigenvalues --    0.28930   0.29339   0.29974   0.30933   0.31480
  Beta virt. eigenvalues --    0.31837   0.32120   0.32672   0.32766   0.32992
  Beta virt. eigenvalues --    0.33698   0.33877   0.34097   0.34629   0.34775
  Beta virt. eigenvalues --    0.35843   0.36369   0.36913   0.37237   0.37956
  Beta virt. eigenvalues --    0.38355   0.38662   0.39037   0.39172   0.39694
  Beta virt. eigenvalues --    0.40206   0.40961   0.41169   0.41371   0.42873
  Beta virt. eigenvalues --    0.43417   0.44068   0.44357   0.44816   0.45255
  Beta virt. eigenvalues --    0.45735   0.46220   0.46661   0.46909   0.47715
  Beta virt. eigenvalues --    0.48102   0.48372   0.49572   0.50062   0.50196
  Beta virt. eigenvalues --    0.50704   0.52438   0.52629   0.54650   0.55609
  Beta virt. eigenvalues --    0.57047   0.58021   0.58839   0.62098   0.63536
  Beta virt. eigenvalues --    0.65327   0.67489   0.71899   0.74157   0.75136
  Beta virt. eigenvalues --    0.76481   0.77151   0.77765   0.78725   0.78836
  Beta virt. eigenvalues --    0.79760   0.80301   0.80779   0.81763   0.81835
  Beta virt. eigenvalues --    0.82312   0.83786   0.83983   0.85113   0.85398
  Beta virt. eigenvalues --    0.86277   0.87045   0.87783   0.89268   0.89860
  Beta virt. eigenvalues --    0.90371   0.91032   0.93674   0.94889   0.95636
  Beta virt. eigenvalues --    0.97843   0.99026   1.00088   1.00792   1.02882
  Beta virt. eigenvalues --    1.03809   1.03860   1.05992   1.06613   1.08307
  Beta virt. eigenvalues --    1.08726   1.10450   1.10965   1.11445   1.12385
  Beta virt. eigenvalues --    1.12547   1.13567   1.14127   1.14459   1.15196
  Beta virt. eigenvalues --    1.15461   1.18091   1.19293   1.19605   1.21527
  Beta virt. eigenvalues --    1.21984   1.22299   1.23108   1.23227   1.24918
  Beta virt. eigenvalues --    1.26040   1.26425   1.26750   1.29769   1.30354
  Beta virt. eigenvalues --    1.30792   1.32173   1.33031   1.33934   1.34483
  Beta virt. eigenvalues --    1.38668   1.40562   1.41267   1.41558   1.41685
  Beta virt. eigenvalues --    1.43382   1.44343   1.45752   1.46579   1.48186
  Beta virt. eigenvalues --    1.48734   1.50014   1.51749   1.52887   1.53277
  Beta virt. eigenvalues --    1.54266   1.54830   1.56737   1.58125   1.61244
  Beta virt. eigenvalues --    1.61747   1.64802   1.64982   1.66116   1.69004
  Beta virt. eigenvalues --    1.70544   1.71151   1.73113   1.74491   1.76512
  Beta virt. eigenvalues --    1.78242   1.79090   1.79987   1.80643   1.81849
  Beta virt. eigenvalues --    1.84361   1.86909   1.87817   1.88428   1.89516
  Beta virt. eigenvalues --    1.90403   1.91105   1.92369   1.93172   1.93599
  Beta virt. eigenvalues --    1.95874   1.96827   1.97356   1.98998   2.00755
  Beta virt. eigenvalues --    2.01231   2.02388   2.03882   2.04790   2.06046
  Beta virt. eigenvalues --    2.06576   2.07447   2.08083   2.09226   2.11592
  Beta virt. eigenvalues --    2.13952   2.14308   2.16252   2.17707   2.18038
  Beta virt. eigenvalues --    2.19801   2.20546   2.22589   2.23580   2.24912
  Beta virt. eigenvalues --    2.25349   2.25696   2.27762   2.31019   2.32625
  Beta virt. eigenvalues --    2.33902   2.36306   2.37244   2.38680   2.39546
  Beta virt. eigenvalues --    2.40999   2.41212   2.43661   2.44963   2.45970
  Beta virt. eigenvalues --    2.47041   2.47798   2.48782   2.49710   2.51989
  Beta virt. eigenvalues --    2.52400   2.53328   2.53682   2.54629   2.55753
  Beta virt. eigenvalues --    2.56228   2.57553   2.57910   2.58995   2.59098
  Beta virt. eigenvalues --    2.59854   2.61694   2.61825   2.62858   2.63638
  Beta virt. eigenvalues --    2.64227   2.65162   2.66512   2.68485   2.68817
  Beta virt. eigenvalues --    2.69427   2.70120   2.71377   2.72345   2.73420
  Beta virt. eigenvalues --    2.73826   2.75462   2.75971   2.76662   2.77930
  Beta virt. eigenvalues --    2.79261   2.81187   2.82671   2.83659   2.85818
  Beta virt. eigenvalues --    2.86591   2.88024   2.89344   2.90184   2.92365
  Beta virt. eigenvalues --    2.92490   2.92809   2.96220   2.96657   2.98355
  Beta virt. eigenvalues --    2.99812   3.01413   3.02338   3.03253   3.05443
  Beta virt. eigenvalues --    3.05714   3.06963   3.09054   3.11761   3.12069
  Beta virt. eigenvalues --    3.14015   3.15063   3.19027   3.20530   3.23117
  Beta virt. eigenvalues --    3.23922   3.26520   3.37138   3.39594   3.42587
  Beta virt. eigenvalues --    3.45746   3.46438   3.49184   3.49813   3.52596
  Beta virt. eigenvalues --    3.54888   3.56446   3.57380   3.61536   3.65105
  Beta virt. eigenvalues --    3.67475   3.68909   3.69508   3.70806   3.74058
  Beta virt. eigenvalues --    3.74961   3.78018   4.01013   4.12099   4.27962
  Beta virt. eigenvalues --    4.52653   4.55267   4.58871   4.61289   4.61950
  Beta virt. eigenvalues --    4.64479   4.67354   4.68354   4.70779   4.78514
  Beta virt. eigenvalues --    4.84637   4.90432   4.95740   4.96090   4.99872
  Beta virt. eigenvalues --    5.03605   5.15738  41.61426
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.572812   0.233725  -0.065252   0.399659   0.383128  -0.228151
     2  C    0.233725   5.433771   0.008912  -0.068882  -0.019367  -0.238938
     3  C   -0.065252   0.008912   6.125487  -0.053072  -0.007115  -0.322847
     4  H    0.399659  -0.068882  -0.053072   0.565903  -0.040147  -0.032631
     5  H    0.383128  -0.019367  -0.007115  -0.040147   0.507526  -0.017091
     6  C   -0.228151  -0.238938  -0.322847  -0.032631  -0.017091   7.646643
     7  H   -0.012110   0.006726   0.399702  -0.007408   0.001255  -0.030626
     8  H   -0.027784  -0.022214   0.411685   0.018834  -0.012993  -0.082925
     9  N   -0.183670   0.220866   0.089161   0.028537   0.014256  -0.399360
    10  H   -0.025166   0.357375  -0.012079   0.018004  -0.014018   0.022728
    11  H   -0.006441   0.399278   0.007872  -0.013780   0.001820  -0.012782
    12  H    0.051952  -0.043681  -0.031813   0.000508   0.003429  -0.078718
    13  C    0.128897   0.071362  -0.016014   0.002980   0.013378  -0.987225
    14  H    0.003158   0.004862  -0.058052  -0.005206  -0.001795   0.581580
    15  O    0.008395   0.013446   0.003363  -0.008258   0.001661  -0.074096
    16  O   -0.006927  -0.000987   0.001899   0.003617  -0.001337  -0.090989
    17  H   -0.007552   0.004054   0.021450   0.001240   0.000102   0.002615
    18  C   -0.000821  -0.004239   0.002098   0.001143   0.000052  -0.021522
    19  C    0.002656  -0.005989  -0.003224  -0.000699   0.000031   0.005339
    20  C   -0.005189   0.004730   0.006415   0.004305  -0.000380  -0.014244
    21  H   -0.000068   0.000072   0.000243  -0.000169   0.000007  -0.000004
    22  H    0.000051  -0.000001  -0.000158   0.000084  -0.000002  -0.000093
    23  C    0.074452  -0.080298  -0.034619  -0.001070   0.000556   0.024742
    24  H    0.000416  -0.000491  -0.000168   0.000056   0.000008  -0.000563
    25  H   -0.000207  -0.000154   0.000103  -0.000120  -0.000026   0.000309
    26  C   -0.070359   0.073370   0.035217  -0.004897   0.000047  -0.001245
    27  N   -0.009184  -0.019728  -0.017375   0.005345  -0.001518   0.038913
    28  H   -0.000226   0.000546   0.000925  -0.000309   0.000036  -0.001694
    29  H    0.000792  -0.000983  -0.000934   0.000290  -0.000004   0.000034
    30  H    0.000157   0.000512  -0.001289  -0.000637   0.000190  -0.000912
    31  O   -0.003821   0.006155   0.018893  -0.005413   0.001718  -0.012469
    32  O   -0.004271   0.001587   0.001619  -0.002321  -0.000269   0.000384
    33  H   -0.000208   0.000933  -0.000081   0.001130   0.000037  -0.000796
    34  Cu   0.124220  -0.307278  -0.191163   0.006849  -0.005637   0.469479
    35  Cl   0.001741   0.000041   0.002593   0.000690   0.000699  -0.049128
    36  H    0.004664  -0.001773  -0.000462  -0.001170   0.000393  -0.000944
               7          8          9         10         11         12
     1  C   -0.012110  -0.027784  -0.183670  -0.025166  -0.006441   0.051952
     2  C    0.006726  -0.022214   0.220866   0.357375   0.399278  -0.043681
     3  C    0.399702   0.411685   0.089161  -0.012079   0.007872  -0.031813
     4  H   -0.007408   0.018834   0.028537   0.018004  -0.013780   0.000508
     5  H    0.001255  -0.012993   0.014256  -0.014018   0.001820   0.003429
     6  C   -0.030626  -0.082925  -0.399360   0.022728  -0.012782  -0.078718
     7  H    0.525717  -0.042320   0.000963   0.003417  -0.004169  -0.002370
     8  H   -0.042320   0.535838   0.018458   0.007568   0.002199   0.001693
     9  N    0.000963   0.018458   7.615129  -0.042759  -0.039634   0.306007
    10  H    0.003417   0.007568  -0.042759   0.543942  -0.044938  -0.008778
    11  H   -0.004169   0.002199  -0.039634  -0.044938   0.530510   0.003458
    12  H   -0.002370   0.001693   0.306007  -0.008778   0.003458   0.332442
    13  C   -0.043222   0.019067   0.232941  -0.016834   0.013315   0.030662
    14  H    0.014152  -0.027081  -0.092747   0.003122  -0.001259  -0.012789
    15  O    0.005653  -0.002782   0.017384  -0.001823   0.000542  -0.003701
    16  O    0.003501   0.000057   0.009392   0.000365  -0.000577   0.000365
    17  H   -0.001600   0.001405   0.005788   0.000196   0.000152   0.000346
    18  C   -0.000873   0.000342  -0.028013   0.000127   0.000684   0.001437
    19  C   -0.000050  -0.000036  -0.010251  -0.000081   0.001191   0.000177
    20  C   -0.000412   0.000264  -0.009949   0.000273  -0.000080   0.000468
    21  H    0.000025  -0.000001   0.000263  -0.000007  -0.000034   0.000018
    22  H   -0.000011  -0.000001  -0.000172   0.000014   0.000032  -0.000018
    23  C   -0.001098   0.000060  -0.027547   0.000447   0.006487   0.005446
    24  H   -0.000026   0.000000   0.000447  -0.000008  -0.000147   0.000097
    25  H    0.000003   0.000007  -0.000858  -0.000004  -0.000004  -0.000057
    26  C    0.001078  -0.000151   0.044555  -0.000907  -0.011715  -0.007179
    27  N   -0.001464   0.000857  -0.057742   0.001172   0.001420  -0.002605
    28  H    0.000045   0.000007   0.001437  -0.000093  -0.000282   0.000609
    29  H   -0.000100  -0.000008   0.000036   0.000035   0.000101   0.000148
    30  H    0.000309  -0.000159  -0.002293   0.000114  -0.000191   0.000869
    31  O    0.000523   0.000124  -0.010986   0.001227  -0.012553   0.001017
    32  O    0.000064   0.000047  -0.000328  -0.000074  -0.001166  -0.000001
    33  H   -0.000051  -0.000008   0.001093   0.000049   0.000430  -0.000028
    34  Cu   0.003842   0.012955  -0.342668   0.033135  -0.012380   0.011934
    35  Cl  -0.001263   0.000677   0.027417  -0.002768   0.006631   0.009488
    36  H    0.000119  -0.000085   0.008752  -0.000220   0.000358   0.001116
              13         14         15         16         17         18
     1  C    0.128897   0.003158   0.008395  -0.006927  -0.007552  -0.000821
     2  C    0.071362   0.004862   0.013446  -0.000987   0.004054  -0.004239
     3  C   -0.016014  -0.058052   0.003363   0.001899   0.021450   0.002098
     4  H    0.002980  -0.005206  -0.008258   0.003617   0.001240   0.001143
     5  H    0.013378  -0.001795   0.001661  -0.001337   0.000102   0.000052
     6  C   -0.987225   0.581580  -0.074096  -0.090989   0.002615  -0.021522
     7  H   -0.043222   0.014152   0.005653   0.003501  -0.001600  -0.000873
     8  H    0.019067  -0.027081  -0.002782   0.000057   0.001405   0.000342
     9  N    0.232941  -0.092747   0.017384   0.009392   0.005788  -0.028013
    10  H   -0.016834   0.003122  -0.001823   0.000365   0.000196   0.000127
    11  H    0.013315  -0.001259   0.000542  -0.000577   0.000152   0.000684
    12  H    0.030662  -0.012789  -0.003701   0.000365   0.000346   0.001437
    13  C    6.053579  -0.181091   0.264844   0.368961  -0.028723   0.011671
    14  H   -0.181091   0.509757   0.007863  -0.002064  -0.009605  -0.001256
    15  O    0.264844   0.007863   8.070276  -0.066926   0.006263  -0.024161
    16  O    0.368961  -0.002064  -0.066926   7.991401   0.224871   0.000375
    17  H   -0.028723  -0.009605   0.006263   0.224871   0.335884  -0.000137
    18  C    0.011671  -0.001256  -0.024161   0.000375  -0.000137   5.505225
    19  C    0.000060   0.000061   0.000365   0.000199  -0.000064   0.290700
    20  C    0.000711  -0.000425  -0.010222  -0.000280  -0.000059   0.067667
    21  H    0.000564  -0.000017   0.000645   0.000030   0.000022  -0.057382
    22  H   -0.000096   0.000012  -0.000198  -0.000005  -0.000009  -0.047358
    23  C    0.000356   0.000535   0.026035   0.001702  -0.000136  -0.492060
    24  H   -0.000458  -0.000005  -0.000129   0.000029  -0.000029  -0.007545
    25  H   -0.000226   0.000007  -0.000491  -0.000025  -0.000005   0.002889
    26  C   -0.001369   0.000016  -0.006797   0.000031   0.000280   0.163527
    27  N   -0.028677   0.002246  -0.010180  -0.005887  -0.001323   0.195297
    28  H    0.002235  -0.000155   0.001885   0.000084   0.000072   0.400482
    29  H   -0.001581   0.000094  -0.001051   0.000142  -0.000081   0.375317
    30  H   -0.000142  -0.000019   0.011193  -0.002429   0.000921  -0.042576
    31  O   -0.008333  -0.000215  -0.008204   0.000568   0.000052   0.006270
    32  O    0.000505   0.000036   0.000417   0.000002   0.000017  -0.010246
    33  H    0.000784  -0.000025   0.000320   0.000022   0.000011   0.003752
    34  Cu  -0.552465   0.038599   0.194751  -0.037845  -0.009845  -0.147395
    35  Cl  -0.020025  -0.007560   0.004490  -0.000222  -0.000038   0.035331
    36  H    0.003049   0.000000   0.003682   0.000351   0.000072  -0.055962
              19         20         21         22         23         24
     1  C    0.002656  -0.005189  -0.000068   0.000051   0.074452   0.000416
     2  C   -0.005989   0.004730   0.000072  -0.000001  -0.080298  -0.000491
     3  C   -0.003224   0.006415   0.000243  -0.000158  -0.034619  -0.000168
     4  H   -0.000699   0.004305  -0.000169   0.000084  -0.001070   0.000056
     5  H    0.000031  -0.000380   0.000007  -0.000002   0.000556   0.000008
     6  C    0.005339  -0.014244  -0.000004  -0.000093   0.024742  -0.000563
     7  H   -0.000050  -0.000412   0.000025  -0.000011  -0.001098  -0.000026
     8  H   -0.000036   0.000264  -0.000001  -0.000001   0.000060   0.000000
     9  N   -0.010251  -0.009949   0.000263  -0.000172  -0.027547   0.000447
    10  H   -0.000081   0.000273  -0.000007   0.000014   0.000447  -0.000008
    11  H    0.001191  -0.000080  -0.000034   0.000032   0.006487  -0.000147
    12  H    0.000177   0.000468   0.000018  -0.000018   0.005446   0.000097
    13  C    0.000060   0.000711   0.000564  -0.000096   0.000356  -0.000458
    14  H    0.000061  -0.000425  -0.000017   0.000012   0.000535  -0.000005
    15  O    0.000365  -0.010222   0.000645  -0.000198   0.026035  -0.000129
    16  O    0.000199  -0.000280   0.000030  -0.000005   0.001702   0.000029
    17  H   -0.000064  -0.000059   0.000022  -0.000009  -0.000136  -0.000029
    18  C    0.290700   0.067667  -0.057382  -0.047358  -0.492060  -0.007545
    19  C    5.355170   0.076674   0.399451   0.417030   0.309220  -0.041620
    20  C    0.076674   6.547847  -0.064155  -0.014813  -1.053854   0.390586
    21  H    0.399451  -0.064155   0.538538  -0.037055   0.005702  -0.013915
    22  H    0.417030  -0.014813  -0.037055   0.523253  -0.008232   0.009504
    23  C    0.309220  -1.053854   0.005702  -0.008232  10.395454  -0.000033
    24  H   -0.041620   0.390586  -0.013915   0.009504  -0.000033   0.533684
    25  H    0.000659   0.394616   0.006871  -0.013115  -0.093143  -0.047044
    26  C   -0.140588   0.159641   0.006000   0.004190  -2.201883  -0.046590
    27  N   -0.195698   0.077969   0.028505   0.015452  -1.556610   0.000969
    28  H   -0.061379   0.022912   0.019742  -0.019377  -0.091824  -0.004202
    29  H   -0.009024   0.015463  -0.022307   0.011803   0.063070   0.005776
    30  H   -0.010451   0.005229   0.012212  -0.001252  -0.275925  -0.003282
    31  O    0.001182   0.004187  -0.000621   0.000528  -0.069554   0.005090
    32  O    0.009951  -0.023024   0.000590  -0.000101   0.059188   0.001297
    33  H    0.007532  -0.005951  -0.000217   0.000504   0.001448  -0.004507
    34  Cu  -0.112655  -0.203364   0.004842  -0.012469   0.507493   0.009877
    35  Cl  -0.009688   0.051537  -0.000556   0.002246  -0.138922   0.000306
    36  H    0.015636  -0.028427   0.001769   0.001012   0.547394   0.013338
              25         26         27         28         29         30
     1  C   -0.000207  -0.070359  -0.009184  -0.000226   0.000792   0.000157
     2  C   -0.000154   0.073370  -0.019728   0.000546  -0.000983   0.000512
     3  C    0.000103   0.035217  -0.017375   0.000925  -0.000934  -0.001289
     4  H   -0.000120  -0.004897   0.005345  -0.000309   0.000290  -0.000637
     5  H   -0.000026   0.000047  -0.001518   0.000036  -0.000004   0.000190
     6  C    0.000309  -0.001245   0.038913  -0.001694   0.000034  -0.000912
     7  H    0.000003   0.001078  -0.001464   0.000045  -0.000100   0.000309
     8  H    0.000007  -0.000151   0.000857   0.000007  -0.000008  -0.000159
     9  N   -0.000858   0.044555  -0.057742   0.001437   0.000036  -0.002293
    10  H   -0.000004  -0.000907   0.001172  -0.000093   0.000035   0.000114
    11  H   -0.000004  -0.011715   0.001420  -0.000282   0.000101  -0.000191
    12  H   -0.000057  -0.007179  -0.002605   0.000609   0.000148   0.000869
    13  C   -0.000226  -0.001369  -0.028677   0.002235  -0.001581  -0.000142
    14  H    0.000007   0.000016   0.002246  -0.000155   0.000094  -0.000019
    15  O   -0.000491  -0.006797  -0.010180   0.001885  -0.001051   0.011193
    16  O   -0.000025   0.000031  -0.005887   0.000084   0.000142  -0.002429
    17  H   -0.000005   0.000280  -0.001323   0.000072  -0.000081   0.000921
    18  C    0.002889   0.163527   0.195297   0.400482   0.375317  -0.042576
    19  C    0.000659  -0.140588  -0.195698  -0.061379  -0.009024  -0.010451
    20  C    0.394616   0.159641   0.077969   0.022912   0.015463   0.005229
    21  H    0.006871   0.006000   0.028505   0.019742  -0.022307   0.012212
    22  H   -0.013115   0.004190   0.015452  -0.019377   0.011803  -0.001252
    23  C   -0.093143  -2.201883  -1.556610  -0.091824   0.063070  -0.275925
    24  H   -0.047044  -0.046590   0.000969  -0.004202   0.005776  -0.003282
    25  H    0.541545   0.054660   0.033918   0.005080  -0.004067   0.002106
    26  C    0.054660   6.713666   0.747138   0.019788  -0.022248   0.090510
    27  N    0.033918   0.747138   8.375214   0.020165  -0.052597   0.446601
    28  H    0.005080   0.019788   0.020165   0.543022  -0.052543   0.017560
    29  H   -0.004067  -0.022248  -0.052597  -0.052543   0.537435  -0.017215
    30  H    0.002106   0.090510   0.446601   0.017560  -0.017215   0.356075
    31  O   -0.004690   0.320684  -0.019739   0.000043   0.000809  -0.005164
    32  O    0.000782   0.171739  -0.008195   0.000111   0.000082  -0.002054
    33  H   -0.006414  -0.005119   0.003784  -0.000342   0.000328   0.001159
    34  Cu  -0.013510  -0.328164  -0.577131  -0.005252  -0.002467   0.003511
    35  Cl   0.001933   0.029313   0.111407   0.004943  -0.002915   0.004472
    36  H   -0.028346  -0.218434  -0.117072  -0.002007   0.003996  -0.003781
              31         32         33         34         35         36
     1  C   -0.003821  -0.004271  -0.000208   0.124220   0.001741   0.004664
     2  C    0.006155   0.001587   0.000933  -0.307278   0.000041  -0.001773
     3  C    0.018893   0.001619  -0.000081  -0.191163   0.002593  -0.000462
     4  H   -0.005413  -0.002321   0.001130   0.006849   0.000690  -0.001170
     5  H    0.001718  -0.000269   0.000037  -0.005637   0.000699   0.000393
     6  C   -0.012469   0.000384  -0.000796   0.469479  -0.049128  -0.000944
     7  H    0.000523   0.000064  -0.000051   0.003842  -0.001263   0.000119
     8  H    0.000124   0.000047  -0.000008   0.012955   0.000677  -0.000085
     9  N   -0.010986  -0.000328   0.001093  -0.342668   0.027417   0.008752
    10  H    0.001227  -0.000074   0.000049   0.033135  -0.002768  -0.000220
    11  H   -0.012553  -0.001166   0.000430  -0.012380   0.006631   0.000358
    12  H    0.001017  -0.000001  -0.000028   0.011934   0.009488   0.001116
    13  C   -0.008333   0.000505   0.000784  -0.552465  -0.020025   0.003049
    14  H   -0.000215   0.000036  -0.000025   0.038599  -0.007560   0.000000
    15  O   -0.008204   0.000417   0.000320   0.194751   0.004490   0.003682
    16  O    0.000568   0.000002   0.000022  -0.037845  -0.000222   0.000351
    17  H    0.000052   0.000017   0.000011  -0.009845  -0.000038   0.000072
    18  C    0.006270  -0.010246   0.003752  -0.147395   0.035331  -0.055962
    19  C    0.001182   0.009951   0.007532  -0.112655  -0.009688   0.015636
    20  C    0.004187  -0.023024  -0.005951  -0.203364   0.051537  -0.028427
    21  H   -0.000621   0.000590  -0.000217   0.004842  -0.000556   0.001769
    22  H    0.000528  -0.000101   0.000504  -0.012469   0.002246   0.001012
    23  C   -0.069554   0.059188   0.001448   0.507493  -0.138922   0.547394
    24  H    0.005090   0.001297  -0.004507   0.009877   0.000306   0.013338
    25  H   -0.004690   0.000782  -0.006414  -0.013510   0.001933  -0.028346
    26  C    0.320684   0.171739  -0.005119  -0.328164   0.029313  -0.218434
    27  N   -0.019739  -0.008195   0.003784  -0.577131   0.111407  -0.117072
    28  H    0.000043   0.000111  -0.000342  -0.005252   0.004943  -0.002007
    29  H    0.000809   0.000082   0.000328  -0.002467  -0.002915   0.003996
    30  H   -0.005164  -0.002054   0.001159   0.003511   0.004472  -0.003781
    31  O    8.265179  -0.080148   0.012572   0.083240  -0.019752   0.018066
    32  O   -0.080148   8.093104   0.201819  -0.011723  -0.000653  -0.000386
    33  H    0.012572   0.201819   0.356193  -0.006663  -0.000663  -0.004763
    34  Cu   0.083240  -0.011723  -0.006663  30.234705  -0.015523   0.084053
    35  Cl  -0.019752  -0.000653  -0.000663  -0.015523  17.538352  -0.016292
    36  H    0.018066  -0.000386  -0.004763   0.084053  -0.016292   0.529071
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000724   0.000772   0.003194  -0.000223   0.000025   0.002427
     2  C    0.000772  -0.007210  -0.002180   0.000410  -0.000678   0.015318
     3  C    0.003194  -0.002180  -0.010235  -0.000321   0.000695  -0.005557
     4  H   -0.000223   0.000410  -0.000321  -0.000192   0.000024   0.000614
     5  H    0.000025  -0.000678   0.000695   0.000024  -0.000334   0.000628
     6  C    0.002427   0.015318  -0.005557   0.000614   0.000628  -0.089810
     7  H    0.000238   0.000041   0.001252   0.000053   0.000106  -0.005583
     8  H   -0.000139  -0.000008  -0.000031  -0.000072   0.000052   0.000023
     9  N   -0.002688  -0.014333   0.002192   0.000237  -0.000403   0.029249
    10  H    0.000617   0.002517  -0.002610   0.000218  -0.000011  -0.000895
    11  H    0.000020  -0.001498   0.001940  -0.000218  -0.000026   0.000877
    12  H   -0.000383  -0.000039   0.000180  -0.000064  -0.000006   0.002945
    13  C   -0.004867  -0.008330   0.009537   0.000024  -0.000922   0.085138
    14  H    0.000303   0.001014  -0.001458   0.000098   0.000029  -0.005349
    15  O    0.000059  -0.001035   0.007639  -0.000315   0.000098  -0.022763
    16  O    0.000166  -0.000192   0.001765  -0.000041   0.000025  -0.005496
    17  H    0.000012   0.000082  -0.001320   0.000027  -0.000013   0.001747
    18  C   -0.000015   0.000156   0.000290  -0.000024  -0.000002   0.001922
    19  C   -0.000022   0.000146  -0.000108   0.000000   0.000003  -0.000347
    20  C    0.000042  -0.000077   0.000460  -0.000123  -0.000016   0.002556
    21  H    0.000002  -0.000001   0.000006   0.000000   0.000000  -0.000077
    22  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000036
    23  C    0.000011   0.001715  -0.003266   0.000308   0.000048  -0.004943
    24  H   -0.000010  -0.000005  -0.000020   0.000001  -0.000001   0.000148
    25  H    0.000006   0.000014   0.000005  -0.000002   0.000001  -0.000027
    26  C   -0.000899  -0.001634   0.002933  -0.000222  -0.000146   0.005118
    27  N   -0.001052  -0.000313   0.001750  -0.000204  -0.000069   0.009473
    28  H    0.000001  -0.000080   0.000047  -0.000002  -0.000002   0.000115
    29  H   -0.000002   0.000043  -0.000075  -0.000003   0.000001   0.000069
    30  H    0.000056  -0.000119   0.000437  -0.000021   0.000006  -0.000832
    31  O    0.000246   0.000838  -0.000153  -0.000111   0.000056  -0.002068
    32  O    0.000052   0.000010  -0.000016  -0.000014   0.000005  -0.000128
    33  H   -0.000027   0.000000   0.000000   0.000001  -0.000004   0.000065
    34  Cu   0.003919   0.010995  -0.010205   0.000182   0.000620  -0.018840
    35  Cl   0.000207  -0.001435   0.002105  -0.000101   0.000008  -0.001074
    36  H    0.000050  -0.000065  -0.000084   0.000007   0.000002  -0.000567
               7          8          9         10         11         12
     1  C    0.000238  -0.000139  -0.002688   0.000617   0.000020  -0.000383
     2  C    0.000041  -0.000008  -0.014333   0.002517  -0.001498  -0.000039
     3  C    0.001252  -0.000031   0.002192  -0.002610   0.001940   0.000180
     4  H    0.000053  -0.000072   0.000237   0.000218  -0.000218  -0.000064
     5  H    0.000106   0.000052  -0.000403  -0.000011  -0.000026  -0.000006
     6  C   -0.005583   0.000023   0.029249  -0.000895   0.000877   0.002945
     7  H    0.000066   0.000118   0.001293  -0.000240   0.000136   0.000124
     8  H    0.000118  -0.000217  -0.000029   0.000056   0.000047  -0.000083
     9  N    0.001293  -0.000029   0.148048  -0.000806  -0.002647  -0.003222
    10  H   -0.000240   0.000056  -0.000806   0.003337  -0.000584   0.000309
    11  H    0.000136   0.000047  -0.002647  -0.000584   0.002510  -0.000084
    12  H    0.000124  -0.000083  -0.003222   0.000309  -0.000084  -0.003666
    13  C    0.003750   0.000274  -0.025295   0.002262  -0.002087  -0.001617
    14  H   -0.000518   0.000075   0.001346  -0.000343   0.000122   0.000382
    15  O   -0.000315   0.000214  -0.022567  -0.000244   0.000284   0.000810
    16  O   -0.000057   0.000073   0.000161  -0.000021   0.000031   0.000069
    17  H   -0.000036  -0.000017   0.000011   0.000000  -0.000020   0.000011
    18  C    0.000026   0.000004  -0.001707   0.000079  -0.000023  -0.000057
    19  C    0.000002  -0.000003   0.000853  -0.000010  -0.000016   0.000017
    20  C    0.000062   0.000005  -0.003184   0.000127  -0.000094  -0.000095
    21  H   -0.000002   0.000000  -0.000027  -0.000001   0.000003   0.000003
    22  H    0.000001   0.000000   0.000018   0.000000  -0.000005  -0.000001
    23  C   -0.000102  -0.000075   0.010293  -0.000130   0.000108  -0.000128
    24  H    0.000005  -0.000001   0.000018   0.000002  -0.000008  -0.000006
    25  H   -0.000001   0.000000  -0.000007   0.000001   0.000009   0.000001
    26  C    0.000198   0.000050  -0.005375   0.000296  -0.000781   0.000020
    27  N    0.000256  -0.000006   0.002746   0.000365  -0.000872  -0.000300
    28  H   -0.000001   0.000002  -0.000644   0.000011   0.000007   0.000001
    29  H    0.000007  -0.000004   0.000272   0.000001  -0.000002  -0.000025
    30  H   -0.000025   0.000016  -0.000928  -0.000017   0.000030   0.000062
    31  O   -0.000061  -0.000018  -0.001966   0.000012   0.000399  -0.000002
    32  O   -0.000006  -0.000001   0.000005   0.000001   0.000042   0.000000
    33  H    0.000003   0.000000  -0.000020   0.000004  -0.000027  -0.000002
    34  Cu  -0.000453  -0.000418  -0.015377  -0.001732   0.004249   0.000994
    35  Cl   0.000025   0.000039  -0.013997   0.000120   0.000530   0.000156
    36  H   -0.000011   0.000000  -0.000024  -0.000049   0.000034   0.000018
              13         14         15         16         17         18
     1  C   -0.004867   0.000303   0.000059   0.000166   0.000012  -0.000015
     2  C   -0.008330   0.001014  -0.001035  -0.000192   0.000082   0.000156
     3  C    0.009537  -0.001458   0.007639   0.001765  -0.001320   0.000290
     4  H    0.000024   0.000098  -0.000315  -0.000041   0.000027  -0.000024
     5  H   -0.000922   0.000029   0.000098   0.000025  -0.000013  -0.000002
     6  C    0.085138  -0.005349  -0.022763  -0.005496   0.001747   0.001922
     7  H    0.003750  -0.000518  -0.000315  -0.000057  -0.000036   0.000026
     8  H    0.000274   0.000075   0.000214   0.000073  -0.000017   0.000004
     9  N   -0.025295   0.001346  -0.022567   0.000161   0.000011  -0.001707
    10  H    0.002262  -0.000343  -0.000244  -0.000021   0.000000   0.000079
    11  H   -0.002087   0.000122   0.000284   0.000031  -0.000020  -0.000023
    12  H   -0.001617   0.000382   0.000810   0.000069   0.000011  -0.000057
    13  C   -0.080700   0.006488   0.002705   0.001021   0.000282  -0.001767
    14  H    0.006488  -0.000131  -0.001202  -0.000498   0.000167   0.000047
    15  O    0.002705  -0.001202   0.091312   0.001585  -0.000417   0.003340
    16  O    0.001021  -0.000498   0.001585   0.002315  -0.001142   0.000107
    17  H    0.000282   0.000167  -0.000417  -0.001142   0.001501  -0.000003
    18  C   -0.001767   0.000047   0.003340   0.000107  -0.000003  -0.009173
    19  C    0.000444   0.000004  -0.001379  -0.000033   0.000002   0.003490
    20  C   -0.002128   0.000078   0.004417   0.000078  -0.000004  -0.009571
    21  H    0.000044  -0.000002   0.000062   0.000001  -0.000001   0.000017
    22  H   -0.000037   0.000001  -0.000055   0.000000   0.000000  -0.000389
    23  C    0.008050  -0.000103  -0.010877  -0.000342   0.000027   0.017624
    24  H   -0.000081   0.000004  -0.000094  -0.000002   0.000001  -0.000130
    25  H    0.000025  -0.000001   0.000057   0.000001   0.000000  -0.000432
    26  C   -0.006941   0.000192   0.002007   0.000133   0.000000  -0.005755
    27  N   -0.008054   0.000452  -0.009766   0.000123   0.000055  -0.016468
    28  H   -0.000045   0.000001   0.000695   0.000016  -0.000001  -0.000864
    29  H    0.000127   0.000018  -0.000336  -0.000023   0.000005   0.000304
    30  H   -0.000120  -0.000046   0.001785   0.000110  -0.000032   0.000438
    31  O    0.002445  -0.000022   0.003075   0.000010   0.000006  -0.000043
    32  O    0.000165  -0.000002   0.000085   0.000000   0.000001  -0.000133
    33  H   -0.000039   0.000002  -0.000030  -0.000001   0.000000  -0.000018
    34  Cu   0.026096  -0.000750  -0.026675  -0.000604   0.000421   0.011058
    35  Cl  -0.002215  -0.000071   0.005418   0.000100   0.000016   0.000459
    36  H    0.000426  -0.000015  -0.000194  -0.000010  -0.000004   0.001871
              19         20         21         22         23         24
     1  C   -0.000022   0.000042   0.000002  -0.000003   0.000011  -0.000010
     2  C    0.000146  -0.000077  -0.000001   0.000000   0.001715  -0.000005
     3  C   -0.000108   0.000460   0.000006   0.000000  -0.003266  -0.000020
     4  H    0.000000  -0.000123   0.000000   0.000000   0.000308   0.000001
     5  H    0.000003  -0.000016   0.000000   0.000000   0.000048  -0.000001
     6  C   -0.000347   0.002556  -0.000077   0.000036  -0.004943   0.000148
     7  H    0.000002   0.000062  -0.000002   0.000001  -0.000102   0.000005
     8  H   -0.000003   0.000005   0.000000   0.000000  -0.000075  -0.000001
     9  N    0.000853  -0.003184  -0.000027   0.000018   0.010293   0.000018
    10  H   -0.000010   0.000127  -0.000001   0.000000  -0.000130   0.000002
    11  H   -0.000016  -0.000094   0.000003  -0.000005   0.000108  -0.000008
    12  H    0.000017  -0.000095   0.000003  -0.000001  -0.000128  -0.000006
    13  C    0.000444  -0.002128   0.000044  -0.000037   0.008050  -0.000081
    14  H    0.000004   0.000078  -0.000002   0.000001  -0.000103   0.000004
    15  O   -0.001379   0.004417   0.000062  -0.000055  -0.010877  -0.000094
    16  O   -0.000033   0.000078   0.000001   0.000000  -0.000342  -0.000002
    17  H    0.000002  -0.000004  -0.000001   0.000000   0.000027   0.000001
    18  C    0.003490  -0.009571   0.000017  -0.000389   0.017624  -0.000130
    19  C    0.008045  -0.002779  -0.001310  -0.000058   0.004684   0.000590
    20  C   -0.002779  -0.020501   0.002475  -0.000397   0.029966  -0.002246
    21  H   -0.001310   0.002475   0.000188   0.000090  -0.003484  -0.000089
    22  H   -0.000058  -0.000397   0.000090   0.000217   0.001210  -0.000045
    23  C    0.004684   0.029966  -0.003484   0.001210  -0.063882   0.003866
    24  H    0.000590  -0.002246  -0.000089  -0.000045   0.003866  -0.000126
    25  H   -0.000562   0.000870   0.000205  -0.000058  -0.001544  -0.000216
    26  C    0.001652  -0.012008   0.000486  -0.000474   0.047544  -0.000606
    27  N   -0.002986  -0.016894   0.001540  -0.000299   0.041256  -0.001297
    28  H   -0.001022   0.000743   0.000262   0.000015  -0.001861  -0.000112
    29  H    0.000187  -0.000364  -0.000093  -0.000001   0.000230   0.000033
    30  H   -0.001320   0.002455   0.000177  -0.000039  -0.003415  -0.000130
    31  O   -0.000296   0.001030   0.000024  -0.000003  -0.004574  -0.000035
    32  O   -0.000073   0.000376   0.000033  -0.000018  -0.001263  -0.000128
    33  H    0.000145  -0.000575  -0.000018   0.000001   0.001369   0.000028
    34  Cu  -0.004474   0.022267  -0.000321   0.000393  -0.065288   0.000389
    35  Cl   0.000010   0.000598   0.000085  -0.000093   0.000916  -0.000098
    36  H   -0.001697   0.007219   0.000010   0.000073  -0.015330  -0.000035
              25         26         27         28         29         30
     1  C    0.000006  -0.000899  -0.001052   0.000001  -0.000002   0.000056
     2  C    0.000014  -0.001634  -0.000313  -0.000080   0.000043  -0.000119
     3  C    0.000005   0.002933   0.001750   0.000047  -0.000075   0.000437
     4  H   -0.000002  -0.000222  -0.000204  -0.000002  -0.000003  -0.000021
     5  H    0.000001  -0.000146  -0.000069  -0.000002   0.000001   0.000006
     6  C   -0.000027   0.005118   0.009473   0.000115   0.000069  -0.000832
     7  H   -0.000001   0.000198   0.000256  -0.000001   0.000007  -0.000025
     8  H    0.000000   0.000050  -0.000006   0.000002  -0.000004   0.000016
     9  N   -0.000007  -0.005375   0.002746  -0.000644   0.000272  -0.000928
    10  H    0.000001   0.000296   0.000365   0.000011   0.000001  -0.000017
    11  H    0.000009  -0.000781  -0.000872   0.000007  -0.000002   0.000030
    12  H    0.000001   0.000020  -0.000300   0.000001  -0.000025   0.000062
    13  C    0.000025  -0.006941  -0.008054  -0.000045   0.000127  -0.000120
    14  H   -0.000001   0.000192   0.000452   0.000001   0.000018  -0.000046
    15  O    0.000057   0.002007  -0.009766   0.000695  -0.000336   0.001785
    16  O    0.000001   0.000133   0.000123   0.000016  -0.000023   0.000110
    17  H    0.000000   0.000000   0.000055  -0.000001   0.000005  -0.000032
    18  C   -0.000432  -0.005755  -0.016468  -0.000864   0.000304   0.000438
    19  C   -0.000562   0.001652  -0.002986  -0.001022   0.000187  -0.001320
    20  C    0.000870  -0.012008  -0.016894   0.000743  -0.000364   0.002455
    21  H    0.000205   0.000486   0.001540   0.000262  -0.000093   0.000177
    22  H   -0.000058  -0.000474  -0.000299   0.000015  -0.000001  -0.000039
    23  C   -0.001544   0.047544   0.041256  -0.001861   0.000230  -0.003415
    24  H   -0.000216  -0.000606  -0.001297  -0.000112   0.000033  -0.000130
    25  H    0.000932  -0.000525   0.000642   0.000121  -0.000028   0.000101
    26  C   -0.000525  -0.040678  -0.027860  -0.000025   0.000324  -0.000490
    27  N    0.000642  -0.027860   0.118152  -0.001179   0.000376  -0.003646
    28  H    0.000121  -0.000025  -0.001179   0.002513  -0.000263   0.000382
    29  H   -0.000028   0.000324   0.000376  -0.000263   0.000060  -0.000044
    30  H    0.000101  -0.000490  -0.003646   0.000382  -0.000044  -0.001557
    31  O   -0.000004   0.003942  -0.001485   0.000146  -0.000068   0.000608
    32  O    0.000063   0.000627   0.000563   0.000035  -0.000010   0.000131
    33  H   -0.000034  -0.000362  -0.000279  -0.000019   0.000004  -0.000037
    34  Cu   0.000537   0.039185   0.012016   0.001688  -0.000351   0.001735
    35  Cl  -0.000083  -0.004362  -0.015171   0.000473  -0.000208   0.000606
    36  H    0.000633   0.005835   0.004672   0.000551  -0.000143   0.000352
              31         32         33         34         35         36
     1  C    0.000246   0.000052  -0.000027   0.003919   0.000207   0.000050
     2  C    0.000838   0.000010   0.000000   0.010995  -0.001435  -0.000065
     3  C   -0.000153  -0.000016   0.000000  -0.010205   0.002105  -0.000084
     4  H   -0.000111  -0.000014   0.000001   0.000182  -0.000101   0.000007
     5  H    0.000056   0.000005  -0.000004   0.000620   0.000008   0.000002
     6  C   -0.002068  -0.000128   0.000065  -0.018840  -0.001074  -0.000567
     7  H   -0.000061  -0.000006   0.000003  -0.000453   0.000025  -0.000011
     8  H   -0.000018  -0.000001   0.000000  -0.000418   0.000039   0.000000
     9  N   -0.001966   0.000005  -0.000020  -0.015377  -0.013997  -0.000024
    10  H    0.000012   0.000001   0.000004  -0.001732   0.000120  -0.000049
    11  H    0.000399   0.000042  -0.000027   0.004249   0.000530   0.000034
    12  H   -0.000002   0.000000  -0.000002   0.000994   0.000156   0.000018
    13  C    0.002445   0.000165  -0.000039   0.026096  -0.002215   0.000426
    14  H   -0.000022  -0.000002   0.000002  -0.000750  -0.000071  -0.000015
    15  O    0.003075   0.000085  -0.000030  -0.026675   0.005418  -0.000194
    16  O    0.000010   0.000000  -0.000001  -0.000604   0.000100  -0.000010
    17  H    0.000006   0.000001   0.000000   0.000421   0.000016  -0.000004
    18  C   -0.000043  -0.000133  -0.000018   0.011058   0.000459   0.001871
    19  C   -0.000296  -0.000073   0.000145  -0.004474   0.000010  -0.001697
    20  C    0.001030   0.000376  -0.000575   0.022267   0.000598   0.007219
    21  H    0.000024   0.000033  -0.000018  -0.000321   0.000085   0.000010
    22  H   -0.000003  -0.000018   0.000001   0.000393  -0.000093   0.000073
    23  C   -0.004574  -0.001263   0.001369  -0.065288   0.000916  -0.015330
    24  H   -0.000035  -0.000128   0.000028   0.000389  -0.000098  -0.000035
    25  H   -0.000004   0.000063  -0.000034   0.000537  -0.000083   0.000633
    26  C    0.003942   0.000627  -0.000362   0.039185  -0.004362   0.005835
    27  N   -0.001485   0.000563  -0.000279   0.012016  -0.015171   0.004672
    28  H    0.000146   0.000035  -0.000019   0.001688   0.000473   0.000551
    29  H   -0.000068  -0.000010   0.000004  -0.000351  -0.000208  -0.000143
    30  H    0.000608   0.000131  -0.000037   0.001735   0.000606   0.000352
    31  O    0.001730  -0.000055   0.000093  -0.006200   0.001484   0.000140
    32  O   -0.000055  -0.000216  -0.000030  -0.000383   0.000033   0.000310
    33  H    0.000093  -0.000030   0.000033  -0.000119   0.000004  -0.000157
    34  Cu  -0.006200  -0.000383  -0.000119   0.758287   0.002760  -0.003938
    35  Cl   0.001484   0.000033   0.000004   0.002760   0.098564   0.001162
    36  H    0.000140   0.000310  -0.000157  -0.003938   0.001162   0.000213
 Mulliken charges and spin densities:
               1          2
     1  C   -0.333471   0.001371
     2  C   -0.027319  -0.005163
     3  C   -0.321920  -0.001212
     4  H    0.187014  -0.000071
     5  H    0.191368  -0.000202
     6  C   -0.092776  -0.005891
     7  H    0.182078   0.000353
     8  H    0.186404  -0.000072
     9  N   -0.393904   0.081497
    10  H    0.177247   0.002639
    11  H    0.185654   0.002384
    12  H    0.428050  -0.003680
    13  C    0.666558   0.004058
    14  H    0.235268   0.000311
    15  O   -0.424455   0.027383
    16  O   -0.391464  -0.000574
    17  H    0.453393   0.001363
    18  C   -0.122837  -0.005340
    19  C   -0.291789   0.001778
    20  C   -0.396668   0.004767
    21  H    0.170399   0.000287
    22  H    0.168818   0.000079
    23  C    0.097019  -0.011382
    24  H    0.199281  -0.000435
    25  H    0.167019   0.000700
    26  C    0.432197   0.001399
    27  N   -0.423650   0.086236
    28  H    0.177957   0.001703
    29  H    0.174373   0.000015
    30  H    0.416069  -0.003330
    31  O   -0.486467  -0.000880
    32  O   -0.398382   0.000061
    33  H    0.441933  -0.000044
    34  Cu   0.072114   0.741666
    35  Cl  -0.548339   0.076972
    36  H    0.243231   0.001254
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.044911   0.001098
     2  C    0.335581  -0.000139
     3  C    0.046561  -0.000931
     6  C    0.142492  -0.005580
     9  N    0.034145   0.077817
    13  C    0.666558   0.004058
    15  O   -0.424455   0.027383
    16  O    0.061929   0.000789
    18  C    0.229494  -0.003622
    19  C    0.047429   0.002145
    20  C   -0.030368   0.005032
    23  C    0.340249  -0.010128
    26  C    0.432197   0.001399
    27  N   -0.007581   0.082906
    31  O   -0.486467  -0.000880
    32  O    0.043551   0.000017
    34  Cu   0.072114   0.741666
    35  Cl  -0.548339   0.076972
 APT charges:
               1
     1  C    0.056776
     2  C    0.366470
     3  C    0.110128
     4  H    0.007283
     5  H    0.011923
     6  C    0.150239
     7  H    0.002891
     8  H   -0.011059
     9  N   -0.748049
    10  H   -0.037725
    11  H    0.016938
    12  H    0.238922
    13  C    1.647337
    14  H    0.017802
    15  O   -1.216586
    16  O   -0.994972
    17  H    0.458177
    18  C    0.368224
    19  C    0.077755
    20  C    0.050992
    21  H   -0.024068
    22  H   -0.020826
    23  C    0.163166
    24  H   -0.021931
    25  H   -0.008389
    26  C    1.615357
    27  N   -0.723583
    28  H    0.003356
    29  H   -0.003490
    30  H    0.211536
    31  O   -1.166944
    32  O   -0.989229
    33  H    0.444368
    34  Cu   1.780769
    35  Cl  -0.892272
    36  H    0.058714
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.075982
     2  C    0.345683
     3  C    0.101960
     6  C    0.168041
     9  N   -0.509127
    13  C    1.647337
    15  O   -1.216586
    16  O   -0.536794
    18  C    0.368091
    19  C    0.032861
    20  C    0.020671
    23  C    0.221880
    26  C    1.615357
    27  N   -0.512047
    31  O   -1.166944
    32  O   -0.544861
    34  Cu   1.780769
    35  Cl  -0.892272
 Electronic spatial extent (au):  <R**2>=           5343.9443
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.1233    Y=              4.1401    Z=              4.9232  Tot=              7.6407
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -33.4183   YY=           -111.7561   ZZ=           -129.0913
   XY=             -6.0134   XZ=             11.6555   YZ=             -4.1660
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             58.0036   YY=            -20.3342   ZZ=            -37.6694
   XY=             -6.0134   XZ=             11.6555   YZ=             -4.1660
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -66.6709  YYY=             19.9025  ZZZ=             38.7307  XYY=            -11.3348
  XXY=             24.1483  XXZ=             44.4892  XZZ=            -17.5041  YZZ=             21.1676
  YYZ=             -4.9959  XYZ=            -17.4119
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3087.3139 YYYY=          -1373.2745 ZZZZ=          -1303.0276 XXXY=           -299.5116
 XXXZ=             40.7237 YYYX=            -48.3286 YYYZ=            -10.8401 ZZZX=             71.9385
 ZZZY=            -34.0717 XXYY=           -702.4531 XXZZ=           -787.2379 YYZZ=           -449.7371
 XXYZ=            -14.2121 YYXZ=             13.9146 ZZXY=            -19.4216
 N-N= 2.181533394221D+03 E-N=-1.122596141446D+04  KE= 2.892822046260D+03
  Exact polarizability: 228.984  -0.471 194.966  -4.066   3.061 189.588
 Approx polarizability: 195.173  -3.730 172.634  -2.843   2.982 172.028
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00011       0.12327       0.04399       0.04112
     2  C(13)             -0.00190      -2.13134      -0.76052      -0.71094
     3  C(13)             -0.00004      -0.04464      -0.01593      -0.01489
     4  H(1)              -0.00004      -0.16475      -0.05879      -0.05495
     5  H(1)              -0.00007      -0.30591      -0.10916      -0.10204
     6  C(13)             -0.00206      -2.31453      -0.82588      -0.77204
     7  H(1)               0.00020       0.89040       0.31772       0.29701
     8  H(1)              -0.00002      -0.10490      -0.03743      -0.03499
     9  N(14)              0.07233      23.36987       8.33895       7.79535
    10  H(1)               0.00120       5.36018       1.91265       1.78796
    11  H(1)               0.00071       3.16678       1.12999       1.05633
    12  H(1)              -0.00169      -7.53190      -2.68757      -2.51237
    13  C(13)             -0.00246      -2.76902      -0.98805      -0.92364
    14  H(1)               0.00033       1.45859       0.52046       0.48653
    15  O(17)              0.06292     -38.14464     -13.61095     -12.72368
    16  O(17)              0.00491      -2.97347      -1.06101      -0.99184
    17  H(1)               0.00049       2.19509       0.78326       0.73220
    18  C(13)             -0.00147      -1.64949      -0.58858      -0.55021
    19  C(13)              0.00290       3.26235       1.16409       1.08820
    20  C(13)              0.00203       2.28494       0.81532       0.76218
    21  H(1)              -0.00005      -0.23523      -0.08394      -0.07846
    22  H(1)               0.00014       0.62694       0.22371       0.20912
    23  C(13)             -0.00233      -2.62126      -0.93533      -0.87436
    24  H(1)              -0.00004      -0.16736      -0.05972      -0.05583
    25  H(1)               0.00018       0.81405       0.29047       0.27154
    26  C(13)             -0.00015      -0.17020      -0.06073      -0.05677
    27  N(14)              0.07723      24.95269       8.90374       8.32332
    28  H(1)               0.00048       2.16000       0.77074       0.72050
    29  H(1)               0.00004       0.16528       0.05898       0.05513
    30  H(1)              -0.00123      -5.49254      -1.95987      -1.83211
    31  O(17)              0.00041      -0.24925      -0.08894      -0.08314
    32  O(17)             -0.00001       0.00648       0.00231       0.00216
    33  H(1)               0.00001       0.02360       0.00842       0.00787
    34  Cu(63)            -0.00487      -5.77778      -2.06166      -1.92726
    35  Cl(35)             0.04857      21.29463       7.59845       7.10312
    36  H(1)               0.00041       1.84781       0.65935       0.61636
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001294     -0.000183     -0.001111
     2   Atom        0.002286      0.003442     -0.005728
     3   Atom        0.003298     -0.002572     -0.000726
     4   Atom       -0.000563     -0.000404      0.000967
     5   Atom        0.000495      0.000218     -0.000714
     6   Atom        0.007583     -0.003200     -0.004382
     7   Atom        0.001583     -0.001544     -0.000039
     8   Atom        0.002498     -0.001313     -0.001185
     9   Atom        0.138539     -0.066166     -0.072373
    10   Atom        0.001461      0.001067     -0.002528
    11   Atom       -0.002699      0.008297     -0.005597
    12   Atom        0.006929     -0.013796      0.006867
    13   Atom        0.010530     -0.002537     -0.007993
    14   Atom        0.005072     -0.002095     -0.002977
    15   Atom       -0.047805      0.053213     -0.005408
    16   Atom        0.004722     -0.001592     -0.003130
    17   Atom        0.001200     -0.000441     -0.000759
    18   Atom        0.005865     -0.000933     -0.004933
    19   Atom        0.006015     -0.002910     -0.003105
    20   Atom        0.004841     -0.003041     -0.001800
    21   Atom        0.001525     -0.000499     -0.001026
    22   Atom        0.002263     -0.001195     -0.001068
    23   Atom        0.007115     -0.003351     -0.003764
    24   Atom        0.001440     -0.001695      0.000255
    25   Atom        0.001999     -0.000981     -0.001018
    26   Atom        0.000092      0.000174     -0.000266
    27   Atom        0.085141     -0.069507     -0.015634
    28   Atom        0.004598     -0.002576     -0.002022
    29   Atom        0.000757      0.002826     -0.003583
    30   Atom        0.000898     -0.008920      0.008022
    31   Atom       -0.008914      0.006217      0.002696
    32   Atom        0.000063      0.000354     -0.000416
    33   Atom        0.000403     -0.000148     -0.000255
    34   Atom        2.607409     -1.780575     -0.826833
    35   Atom       -0.164665     -0.139236      0.303901
    36   Atom        0.007012     -0.002078     -0.004934
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003289     -0.002607     -0.002372
     2   Atom        0.008079     -0.000129      0.000409
     3   Atom        0.001304     -0.003056     -0.000687
     4   Atom        0.002841     -0.003257     -0.003574
     5   Atom        0.001795     -0.001119     -0.001082
     6   Atom       -0.003383     -0.004016      0.004288
     7   Atom        0.000316     -0.002196     -0.000082
     8   Atom        0.000839     -0.001065     -0.000159
     9   Atom        0.058799      0.042735      0.011170
    10   Atom        0.003788      0.001004      0.000889
    11   Atom        0.005732     -0.000090     -0.000020
    12   Atom        0.003418      0.013764      0.000520
    13   Atom       -0.001410     -0.002842      0.010328
    14   Atom       -0.002709      0.000518      0.000155
    15   Atom       -0.080621     -0.059784      0.096220
    16   Atom       -0.003928     -0.004310      0.004945
    17   Atom       -0.001576     -0.001311      0.000984
    18   Atom        0.006854     -0.001066     -0.000646
    19   Atom        0.002018      0.002192      0.000250
    20   Atom       -0.000120      0.003347     -0.000110
    21   Atom        0.001541      0.001010      0.000670
    22   Atom        0.000854     -0.000203      0.000008
    23   Atom       -0.003890      0.005290     -0.001907
    24   Atom       -0.000022      0.002312      0.000009
    25   Atom       -0.000703      0.000945     -0.000116
    26   Atom       -0.004147      0.004731     -0.004966
    27   Atom        0.047026      0.104755      0.029384
    28   Atom        0.004309     -0.003917     -0.001867
    29   Atom        0.005198     -0.000041     -0.000465
    30   Atom        0.005315      0.008691      0.012648
    31   Atom       -0.006315      0.005802     -0.015420
    32   Atom       -0.001746      0.001755     -0.001829
    33   Atom       -0.001272      0.001256     -0.001001
    34   Atom        0.897109      0.130670      2.525911
    35   Atom       -0.081838     -0.194922      0.224688
    36   Atom       -0.005348      0.000393      0.000460
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0031    -0.412    -0.147    -0.138 -0.1058  0.7002  0.7061
     1 C(13)  Bbb    -0.0027    -0.357    -0.127    -0.119  0.7191 -0.4366  0.5407
              Bcc     0.0057     0.770     0.275     0.257  0.6868  0.5649 -0.4573
 
              Baa    -0.0059    -0.796    -0.284    -0.265  0.3388 -0.3305  0.8809
     2 C(13)  Bbb    -0.0050    -0.676    -0.241    -0.225  0.6490 -0.5957 -0.4731
              Bcc     0.0110     1.472     0.525     0.491  0.6812  0.7320  0.0127
 
              Baa    -0.0029    -0.383    -0.137    -0.128 -0.1776  0.9822  0.0619
     3 C(13)  Bbb    -0.0024    -0.318    -0.114    -0.106  0.4690  0.0292  0.8827
              Bcc     0.0052     0.701     0.250     0.234  0.8651  0.1858 -0.4658
 
              Baa    -0.0034    -1.816    -0.648    -0.606 -0.3577  0.8356  0.4169
     4 H(1)   Bbb    -0.0031    -1.677    -0.599    -0.560  0.7761  0.0177  0.6304
              Bcc     0.0065     3.493     1.246     1.165 -0.5194 -0.5490  0.6549
 
              Baa    -0.0015    -0.778    -0.278    -0.260 -0.4804  0.7768  0.4071
     5 H(1)   Bbb    -0.0014    -0.736    -0.263    -0.246  0.5660 -0.0800  0.8205
              Bcc     0.0028     1.514     0.540     0.505  0.6700  0.6246 -0.4012
 
              Baa    -0.0082    -1.096    -0.391    -0.366  0.0634 -0.6268  0.7766
     6 C(13)  Bbb    -0.0022    -0.294    -0.105    -0.098  0.4641  0.7074  0.5331
              Bcc     0.0104     1.390     0.496     0.464  0.8835 -0.3266 -0.3357
 
              Baa    -0.0017    -0.896    -0.320    -0.299 -0.4448  0.6988 -0.5602
     7 H(1)   Bbb    -0.0015    -0.775    -0.277    -0.259  0.3611  0.7123  0.6019
              Bcc     0.0031     1.671     0.596     0.557  0.8196  0.0654 -0.5692
 
              Baa    -0.0015    -0.822    -0.293    -0.274 -0.3127  0.7239 -0.6149
     8 H(1)   Bbb    -0.0014    -0.754    -0.269    -0.252  0.0617  0.6615  0.7474
              Bcc     0.0030     1.576     0.562     0.526  0.9479  0.1958 -0.2515
 
              Baa    -0.0819    -3.158    -1.127    -1.054 -0.2853  0.9424  0.1748
     9 N(14)  Bbb    -0.0806    -3.110    -1.110    -1.037 -0.1299 -0.2187  0.9671
              Bcc     0.1625     6.268     2.237     2.091  0.9496  0.2532  0.1848
 
              Baa    -0.0028    -1.476    -0.527    -0.492 -0.2514  0.0241  0.9676
    10 H(1)   Bbb    -0.0025    -1.345    -0.480    -0.449 -0.6518  0.7348 -0.1876
              Bcc     0.0053     2.821     1.007     0.941  0.7155  0.6779  0.1691
 
              Baa    -0.0056    -2.993    -1.068    -0.998  0.1476 -0.0594  0.9873
    11 H(1)   Bbb    -0.0051    -2.738    -0.977    -0.913  0.9079 -0.3878 -0.1591
              Bcc     0.0107     5.731     2.045     1.912  0.3923  0.9198 -0.0033
 
              Baa    -0.0146    -7.769    -2.772    -2.591 -0.2350  0.9636  0.1275
    12 H(1)   Bbb    -0.0063    -3.375    -1.204    -1.126 -0.6641 -0.2549  0.7029
              Bcc     0.0209    11.144     3.976     3.717  0.7098  0.0804  0.6998
 
              Baa    -0.0160    -2.150    -0.767    -0.717  0.0531 -0.6037  0.7954
    13 C(13)  Bbb     0.0042     0.558     0.199     0.186  0.4033  0.7417  0.5360
              Bcc     0.0119     1.592     0.568     0.531  0.9135 -0.2924 -0.2829
 
              Baa    -0.0033    -1.767    -0.631    -0.590 -0.2576 -0.6627  0.7032
    14 H(1)   Bbb    -0.0027    -1.435    -0.512    -0.479  0.1896  0.6789  0.7093
              Bcc     0.0060     3.203     1.143     1.068  0.9475 -0.3160  0.0492
 
              Baa    -0.0939     6.797     2.425     2.267  0.9086  0.3339  0.2507
    15 O(17)  Bbb    -0.0767     5.549     1.980     1.851 -0.0024 -0.5962  0.8028
              Bcc     0.1706   -12.345    -4.405    -4.118 -0.4176  0.7301  0.5409
 
              Baa    -0.0074     0.537     0.192     0.179  0.0811 -0.6123  0.7865
    16 O(17)  Bbb    -0.0022     0.156     0.056     0.052  0.6360  0.6394  0.4322
              Bcc     0.0096    -0.693    -0.247    -0.231  0.7675 -0.4651 -0.4412
 
              Baa    -0.0016    -0.852    -0.304    -0.284 -0.0333 -0.6735  0.7384
    17 H(1)   Bbb    -0.0013    -0.688    -0.245    -0.229  0.6346  0.5566  0.5363
              Bcc     0.0029     1.540     0.550     0.514  0.7722 -0.4864 -0.4088
 
              Baa    -0.0052    -0.696    -0.248    -0.232 -0.5311  0.8427 -0.0875
    18 C(13)  Bbb    -0.0050    -0.676    -0.241    -0.225  0.0231  0.1177  0.9928
              Bcc     0.0102     1.371     0.489     0.457  0.8470  0.5253 -0.0820
 
              Baa    -0.0037    -0.498    -0.178    -0.166 -0.2846  0.4547  0.8440
    19 C(13)  Bbb    -0.0032    -0.432    -0.154    -0.144 -0.0728  0.8676 -0.4920
              Bcc     0.0069     0.930     0.332     0.310  0.9559  0.2015  0.2138
 
              Baa    -0.0032    -0.431    -0.154    -0.144 -0.3608  0.3110  0.8793
    20 C(13)  Bbb    -0.0030    -0.406    -0.145    -0.135  0.1341  0.9503 -0.2811
              Bcc     0.0062     0.837     0.299     0.279  0.9230 -0.0165  0.3846
 
              Baa    -0.0015    -0.792    -0.283    -0.264  0.0503 -0.6143  0.7875
    21 H(1)   Bbb    -0.0013    -0.672    -0.240    -0.224 -0.5493  0.6415  0.5355
              Bcc     0.0027     1.464     0.522     0.488  0.8341  0.4595  0.3052
 
              Baa    -0.0014    -0.749    -0.267    -0.250 -0.2325  0.9587 -0.1636
    22 H(1)   Bbb    -0.0011    -0.571    -0.204    -0.190  0.0158  0.1719  0.9850
              Bcc     0.0025     1.320     0.471     0.440  0.9725  0.2264 -0.0551
 
              Baa    -0.0060    -0.802    -0.286    -0.268 -0.3116  0.2111  0.9265
    23 C(13)  Bbb    -0.0046    -0.621    -0.221    -0.207  0.3511  0.9316 -0.0942
              Bcc     0.0106     1.423     0.508     0.475  0.8830 -0.2959  0.3644
 
              Baa    -0.0017    -0.906    -0.323    -0.302  0.0820  0.9914 -0.1017
    24 H(1)   Bbb    -0.0015    -0.820    -0.293    -0.274 -0.6076  0.1307  0.7834
              Bcc     0.0032     1.726     0.616     0.576  0.7900 -0.0025  0.6131
 
              Baa    -0.0013    -0.706    -0.252    -0.236 -0.3264 -0.3765  0.8670
    25 H(1)   Bbb    -0.0011    -0.584    -0.208    -0.195  0.0767  0.9037  0.4213
              Bcc     0.0024     1.290     0.460     0.430  0.9421 -0.2040  0.2660
 
              Baa    -0.0052    -0.701    -0.250    -0.234 -0.3472  0.4763  0.8079
    26 C(13)  Bbb    -0.0040    -0.538    -0.192    -0.179  0.7475  0.6607 -0.0683
              Bcc     0.0092     1.239     0.442     0.413  0.5663 -0.5802  0.5854
 
              Baa    -0.0827    -3.189    -1.138    -1.064 -0.2593  0.9656 -0.0180
    27 N(14)  Bbb    -0.0815    -3.142    -1.121    -1.048 -0.5041 -0.1194  0.8554
              Bcc     0.1642     6.331     2.259     2.112  0.8238  0.2309  0.5177
 
              Baa    -0.0046    -2.453    -0.875    -0.818 -0.4132  0.9101  0.0313
    28 H(1)   Bbb    -0.0038    -2.040    -0.728    -0.681  0.3615  0.1324  0.9229
              Bcc     0.0084     4.493     1.603     1.499  0.8358  0.3927 -0.3837
 
              Baa    -0.0038    -2.038    -0.727    -0.680 -0.4822  0.4306  0.7629
    29 H(1)   Bbb    -0.0033    -1.753    -0.626    -0.585  0.6053 -0.4657  0.6455
              Bcc     0.0071     3.791     1.353     1.265  0.6333  0.7731 -0.0361
 
              Baa    -0.0157    -8.376    -2.989    -2.794 -0.0451  0.8883 -0.4571
    30 H(1)   Bbb    -0.0045    -2.375    -0.847    -0.792  0.8830 -0.1786 -0.4342
              Bcc     0.0201    10.751     3.836     3.586  0.4673  0.4232  0.7762
 
              Baa    -0.0113     0.819     0.292     0.273  0.8749 -0.1014 -0.4736
    31 O(17)  Bbb    -0.0110     0.797     0.284     0.266  0.4057  0.6877  0.6021
              Bcc     0.0223    -1.616    -0.577    -0.539 -0.2647  0.7189 -0.6428
 
              Baa    -0.0020     0.147     0.052     0.049 -0.4294  0.3301  0.8406
    32 O(17)  Bbb    -0.0015     0.111     0.040     0.037  0.6960  0.7142  0.0750
              Bcc     0.0036    -0.258    -0.092    -0.086 -0.5756  0.6172 -0.5364
 
              Baa    -0.0012    -0.655    -0.234    -0.219 -0.4922  0.2044  0.8461
    33 H(1)   Bbb    -0.0012    -0.626    -0.223    -0.209  0.5593  0.8191  0.1276
              Bcc     0.0024     1.281     0.457     0.427  0.6670 -0.5361  0.5175
 
              Baa    -3.9314  -556.614  -198.614  -185.667 -0.0937  0.7742 -0.6260
    34 Cu(63) Bbb     0.9980   141.294    50.417    47.131 -0.3705  0.5564  0.7437
              Bcc     2.9334   415.320   148.197   138.536  0.9241  0.3016  0.2347
 
              Baa    -0.2353   -12.314    -4.394    -4.108  0.9409  0.2377  0.2411
    35 Cl(35) Bbb    -0.2332   -12.205    -4.355    -4.071 -0.1197  0.8997 -0.4198
              Bcc     0.4685    24.519     8.749     8.179 -0.3167  0.3662  0.8750
 
              Baa    -0.0054    -2.858    -1.020    -0.953 -0.2541 -0.5281  0.8102
    36 H(1)   Bbb    -0.0041    -2.204    -0.786    -0.735  0.3337  0.7384  0.5860
              Bcc     0.0095     5.062     1.806     1.689  0.9078 -0.4193  0.0114
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 10 08:45:16 2022, MaxMem=  1073741824 cpu:         3.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.62221771D+00 1.62885603D+00 1.93691917D+00
 Polarizability= 2.28983645D+02-4.71011910D-01 1.94966183D+02
                -4.06608354D+00 3.06057445D+00 1.89587728D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -18.6949   -6.8310   -0.0078   -0.0045   -0.0029    8.2965
 Low frequencies ---   32.1738   46.3316   54.3434
 Diagonal vibrational polarizability:
      142.0211064     354.6256502     352.9673954
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     29.2740                46.3186                54.2450
 Red. masses --      5.5689                 6.6113                 3.5880
 Frc consts  --      0.0028                 0.0084                 0.0062
 IR Inten    --      2.9355                22.8815                 7.8883
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.07  -0.18     0.09  -0.03   0.12     0.15  -0.09  -0.02
     2   6    -0.03   0.05  -0.18     0.13  -0.08   0.13    -0.03   0.01  -0.09
     3   6    -0.02  -0.05  -0.08     0.02  -0.08   0.02     0.18  -0.07   0.20
     4   1    -0.05  -0.15  -0.16     0.06   0.06   0.13     0.25  -0.16  -0.12
     5   1    -0.06  -0.08  -0.27     0.13  -0.05   0.16     0.16  -0.09  -0.01
     6   6     0.01   0.02   0.02     0.01  -0.09   0.00     0.01  -0.03   0.10
     7   1    -0.03  -0.14  -0.04    -0.04  -0.04  -0.01     0.38  -0.10   0.26
     8   1    -0.02   0.01  -0.11     0.05  -0.15  -0.01     0.08  -0.02   0.38
     9   7     0.00   0.07  -0.05     0.05  -0.09   0.05    -0.03   0.02   0.00
    10   1    -0.02   0.12  -0.22     0.17  -0.17   0.14    -0.13   0.08  -0.03
    11   1    -0.03   0.05  -0.22     0.16  -0.04   0.20    -0.06  -0.01  -0.25
    12   1    -0.01   0.16  -0.04     0.03  -0.16   0.04    -0.07   0.09   0.01
    13   6     0.03  -0.06   0.12    -0.04  -0.03  -0.03     0.03   0.03  -0.01
    14   1     0.02   0.10   0.06     0.00  -0.14  -0.03    -0.10  -0.08   0.18
    15   8     0.03  -0.06   0.09    -0.04   0.02  -0.03     0.03   0.07  -0.10
    16   8     0.05  -0.13   0.22    -0.09  -0.04  -0.06     0.06   0.03   0.01
    17   1     0.05  -0.12   0.24    -0.08  -0.08  -0.06     0.06   0.00   0.08
    18   6     0.04  -0.06  -0.13     0.08  -0.09  -0.06     0.02   0.00   0.02
    19   6     0.05  -0.06  -0.15     0.10  -0.17  -0.10    -0.03   0.02   0.10
    20   6     0.01   0.02  -0.03     0.01  -0.11  -0.01    -0.06   0.01   0.09
    21   1     0.11  -0.01  -0.23     0.22  -0.15  -0.17    -0.08   0.02   0.12
    22   1     0.03  -0.17  -0.16     0.06  -0.31  -0.14     0.02   0.03   0.16
    23   6    -0.01   0.01   0.02    -0.03  -0.05   0.03    -0.03   0.01   0.03
    24   1     0.01   0.11  -0.05     0.02  -0.03  -0.02    -0.11   0.01   0.09
    25   1    -0.01  -0.02   0.03    -0.04  -0.17   0.04    -0.05   0.02   0.13
    26   6    -0.04   0.09   0.10    -0.09   0.03   0.07    -0.06   0.01   0.00
    27   7     0.02   0.02  -0.06     0.04  -0.01  -0.01    -0.01   0.00  -0.02
    28   1     0.01  -0.12  -0.11     0.02  -0.11  -0.05     0.08  -0.02   0.03
    29   1     0.08  -0.04  -0.18     0.16  -0.06  -0.06     0.01  -0.01  -0.02
    30   1     0.04   0.09  -0.08     0.06   0.04  -0.02    -0.05   0.01  -0.03
    31   8    -0.04   0.12   0.10    -0.09   0.09   0.04    -0.06   0.01  -0.06
    32   8    -0.06   0.13   0.16    -0.15   0.03   0.13    -0.10   0.01   0.03
    33   1    -0.06   0.08   0.14    -0.15  -0.03   0.13    -0.10   0.01   0.07
    34  29     0.00   0.02  -0.02     0.02   0.03   0.00    -0.01   0.00  -0.05
    35  17     0.00  -0.06   0.02    -0.01   0.23  -0.11    -0.01  -0.03  -0.03
    36   1    -0.03  -0.06   0.06    -0.07  -0.10   0.04     0.02   0.00   0.04
                      4                      5                      6
                      A                      A                      A
 Frequencies --     63.4559                69.0872                92.3753
 Red. masses --      4.6653                 7.3227                 2.7919
 Frc consts  --      0.0111                 0.0206                 0.0140
 IR Inten    --      5.0959                 1.4616                12.1964
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.09   0.12    -0.09  -0.02  -0.08     0.01  -0.01  -0.02
     2   6     0.03  -0.02   0.16    -0.16   0.01  -0.11     0.01   0.00  -0.02
     3   6    -0.09   0.07  -0.06     0.02   0.06   0.05     0.01  -0.01  -0.01
     4   1    -0.13   0.18   0.17    -0.04  -0.14  -0.11     0.01   0.00  -0.02
     5   1    -0.07   0.10   0.16    -0.16   0.01  -0.10     0.02  -0.01  -0.02
     6   6     0.02   0.02   0.00     0.01   0.03   0.01     0.00   0.00  -0.01
     7   1    -0.25   0.11  -0.11     0.16   0.05   0.08     0.01  -0.01  -0.01
     8   1    -0.03   0.02  -0.19    -0.04   0.16   0.14     0.01  -0.01  -0.01
     9   7    -0.01  -0.04   0.02    -0.03   0.00  -0.01     0.00   0.00  -0.01
    10   1     0.09  -0.12   0.15    -0.24   0.14  -0.10     0.01   0.00  -0.02
    11   1     0.06   0.00   0.29    -0.23  -0.08  -0.19     0.01   0.00  -0.02
    12   1    -0.06  -0.13   0.02     0.01   0.08  -0.01     0.00   0.00  -0.01
    13   6     0.07  -0.05   0.05     0.05   0.01  -0.01     0.00   0.00  -0.01
    14   1     0.10   0.10  -0.03     0.00   0.04   0.02     0.00  -0.01  -0.01
    15   8     0.07  -0.07  -0.01     0.06  -0.10   0.08     0.00   0.00  -0.02
    16   8     0.12  -0.09   0.16     0.08   0.12  -0.12     0.00   0.00  -0.01
    17   1     0.12  -0.07   0.20     0.08   0.20  -0.19     0.00  -0.01  -0.01
    18   6     0.02   0.01   0.00    -0.07  -0.04  -0.03     0.02  -0.06  -0.02
    19   6    -0.05   0.08   0.15    -0.06   0.06  -0.03    -0.07   0.08   0.15
    20   6    -0.05   0.06   0.12     0.02   0.08   0.02     0.06  -0.08  -0.09
    21   1    -0.18   0.09   0.18    -0.11   0.10  -0.05    -0.37   0.01   0.34
    22   1     0.04   0.15   0.24    -0.06   0.08  -0.03     0.08   0.40   0.28
    23   6     0.00   0.02   0.03     0.04  -0.01   0.05     0.00  -0.04  -0.03
    24   1    -0.13   0.05   0.11     0.01   0.11   0.01     0.21  -0.29  -0.04
    25   1    -0.02   0.09   0.16     0.05   0.12   0.04     0.05  -0.04  -0.33
    26   6    -0.03   0.01  -0.01     0.08  -0.02   0.08     0.02   0.01   0.07
    27   7    -0.01   0.00  -0.05    -0.02  -0.06   0.01     0.01  -0.04  -0.02
    28   1     0.13  -0.03   0.02    -0.06  -0.08  -0.02     0.14  -0.17   0.02
    29   1    -0.02   0.00  -0.08    -0.13  -0.06  -0.06    -0.04  -0.07  -0.18
    30   1    -0.07   0.01  -0.07    -0.03  -0.04   0.00     0.02  -0.03  -0.02
    31   8    -0.02  -0.02  -0.09     0.09  -0.14  -0.02     0.02   0.10   0.21
    32   8    -0.05   0.05   0.05     0.11   0.11   0.23     0.05  -0.03   0.00
    33   1    -0.05   0.07   0.11     0.11   0.18   0.28     0.05  -0.09  -0.12
    34  29     0.01  -0.02  -0.10     0.00  -0.12   0.04     0.00   0.01  -0.02
    35  17    -0.02  -0.01  -0.10    -0.07   0.17  -0.12    -0.05   0.01  -0.03
    36   1     0.08   0.01   0.05     0.07  -0.04   0.06    -0.06  -0.08  -0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    106.1739               110.6452               117.6854
 Red. masses --      4.2504                 6.2820                 8.1491
 Frc consts  --      0.0282                 0.0453                 0.0665
 IR Inten    --     12.1743                 8.1628                14.4765
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.02    -0.09  -0.06  -0.02     0.12   0.02  -0.05
     2   6    -0.02   0.01   0.00    -0.07  -0.05  -0.01     0.16   0.04  -0.04
     3   6     0.01   0.02   0.02    -0.01   0.00   0.02     0.03  -0.05  -0.09
     4   1     0.03   0.04   0.00    -0.10  -0.14   0.00     0.10   0.09  -0.03
     5   1     0.02   0.03   0.04    -0.16  -0.03  -0.06     0.19  -0.02  -0.05
     6   6    -0.01   0.01   0.00     0.03  -0.03   0.01     0.01   0.00  -0.05
     7   1     0.02   0.03   0.01     0.05   0.00   0.03    -0.06  -0.07  -0.10
     8   1     0.00   0.01   0.03    -0.04   0.08   0.04     0.07  -0.13  -0.15
     9   7    -0.03   0.00  -0.03     0.02  -0.05   0.04     0.05   0.06  -0.04
    10   1    -0.03  -0.01   0.03    -0.08   0.02  -0.04     0.20  -0.03  -0.05
    11   1    -0.02   0.00  -0.01    -0.10  -0.10  -0.01     0.20   0.11  -0.01
    12   1    -0.07  -0.01  -0.02     0.06  -0.03   0.03     0.07   0.04  -0.04
    13   6     0.02   0.00  -0.02     0.03  -0.03   0.02    -0.03   0.00  -0.01
    14   1    -0.02   0.02   0.01     0.05  -0.02   0.00     0.00  -0.01  -0.05
    15   8     0.02   0.01  -0.09     0.03  -0.13   0.14    -0.03  -0.01   0.07
    16   8     0.06  -0.02   0.04     0.02   0.06  -0.11    -0.08   0.01  -0.06
    17   1     0.06  -0.02   0.09     0.03   0.12  -0.21    -0.08   0.01  -0.13
    18   6    -0.10   0.01   0.05     0.11   0.03  -0.07     0.08   0.00   0.06
    19   6    -0.02  -0.07  -0.10     0.07   0.03   0.03     0.09  -0.06   0.04
    20   6    -0.09   0.08   0.12    -0.03   0.11   0.14    -0.01   0.05   0.18
    21   1     0.22   0.01  -0.28     0.07   0.09  -0.04     0.22   0.00  -0.07
    22   1    -0.14  -0.32  -0.22     0.10  -0.08   0.08     0.05  -0.24   0.00
    23   6    -0.02  -0.01   0.07     0.03   0.09   0.02     0.06   0.00   0.07
    24   1    -0.23   0.27   0.07    -0.18   0.21   0.11    -0.18   0.18   0.14
    25   1    -0.05   0.07   0.34    -0.02   0.10   0.32     0.02   0.04   0.39
    26   6     0.03  -0.03   0.09    -0.04   0.10  -0.05     0.07  -0.04   0.03
    27   7    -0.06  -0.05   0.04     0.06   0.08  -0.07     0.05  -0.02   0.02
    28   1    -0.19   0.12   0.02     0.17  -0.02  -0.05     0.07   0.05   0.04
    29   1    -0.09   0.00   0.19     0.13   0.04  -0.13     0.10   0.00   0.11
    30   1    -0.11  -0.06   0.03     0.03   0.12  -0.10     0.03  -0.02   0.01
    31   8     0.03   0.01   0.27    -0.05   0.26   0.05     0.08  -0.09  -0.01
    32   8     0.12  -0.12  -0.09    -0.11  -0.10  -0.25     0.10  -0.01   0.04
    33   1     0.12  -0.12  -0.21    -0.11  -0.19  -0.28     0.10   0.04   0.07
    34  29    -0.02   0.00  -0.07     0.04  -0.07   0.05     0.02   0.08  -0.01
    35  17     0.04   0.04  -0.03    -0.05   0.00  -0.03    -0.35  -0.10  -0.05
    36   1     0.05  -0.01   0.09     0.13   0.07   0.05     0.15   0.01   0.08
                     10                     11                     12
                      A                      A                      A
 Frequencies --    123.8845               145.2750               157.7230
 Red. masses --      7.3495                 2.9408                 5.8851
 Frc consts  --      0.0665                 0.0366                 0.0863
 IR Inten    --     33.4231                 0.3105                16.9280
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.20   0.07   0.06    -0.04  -0.03   0.00     0.19   0.09  -0.02
     2   6     0.11   0.04   0.03    -0.03  -0.03   0.00     0.18   0.06  -0.02
     3   6     0.08  -0.01   0.03     0.00   0.00   0.01     0.09   0.02  -0.11
     4   1     0.22   0.18   0.01    -0.04  -0.06   0.00     0.18   0.21  -0.03
     5   1     0.29   0.03   0.14    -0.08  -0.01  -0.02     0.26   0.07   0.04
     6   6    -0.01   0.02  -0.01     0.02  -0.02   0.00     0.10   0.05  -0.06
     7   1     0.03   0.01   0.01     0.03   0.01   0.01    -0.04   0.03  -0.14
     8   1     0.10  -0.12   0.03    -0.01   0.04   0.02     0.15  -0.07  -0.20
     9   7    -0.03   0.05  -0.06     0.00  -0.04   0.00     0.12   0.06  -0.04
    10   1     0.10  -0.06   0.09    -0.03  -0.02  -0.01     0.19   0.00   0.00
    11   1     0.16   0.11   0.00    -0.04  -0.05   0.01     0.20   0.09  -0.01
    12   1    -0.11   0.01  -0.06     0.00  -0.04   0.00     0.16   0.05  -0.05
    13   6     0.02  -0.05   0.07     0.04  -0.03  -0.01     0.06   0.04   0.00
    14   1    -0.04   0.04   0.04     0.03  -0.01   0.00     0.12   0.06  -0.08
    15   8     0.03  -0.31   0.36     0.04  -0.05  -0.01     0.06   0.09  -0.01
    16   8     0.04   0.12  -0.15     0.06   0.00  -0.03     0.03  -0.03   0.07
    17   1     0.03   0.30  -0.38     0.06   0.02  -0.02     0.04  -0.05   0.07
    18   6    -0.07  -0.01  -0.01    -0.04   0.18   0.22    -0.19   0.02  -0.01
    19   6    -0.07  -0.01  -0.01     0.05  -0.03   0.00    -0.15   0.07  -0.08
    20   6    -0.06  -0.03  -0.04     0.04  -0.08  -0.10    -0.05   0.06  -0.07
    21   1    -0.08  -0.02   0.01     0.26  -0.11   0.03    -0.15   0.08  -0.09
    22   1    -0.07   0.02  -0.01    -0.08  -0.06  -0.14    -0.19   0.10  -0.12
    23   6    -0.07  -0.02  -0.02    -0.01   0.01  -0.05    -0.06   0.00   0.01
    24   1    -0.03  -0.05  -0.04     0.12  -0.15  -0.08     0.01   0.05  -0.06
    25   1    -0.06  -0.03  -0.08     0.00  -0.10  -0.20    -0.03   0.09  -0.12
    26   6    -0.05  -0.01   0.01    -0.02   0.04   0.00    -0.07   0.00   0.01
    27   7    -0.07  -0.01  -0.01    -0.01   0.04   0.07    -0.10  -0.02   0.05
    28   1    -0.07   0.00  -0.01    -0.16   0.47   0.13    -0.24   0.03  -0.01
    29   1    -0.08  -0.01   0.00    -0.01   0.17   0.53    -0.24   0.00   0.02
    30   1    -0.08  -0.02  -0.01    -0.06  -0.08   0.12    -0.09  -0.03   0.05
    31   8    -0.05  -0.04   0.03    -0.02   0.08   0.03    -0.08   0.05   0.00
    32   8    -0.02   0.01   0.02    -0.03   0.07   0.04    -0.13  -0.06  -0.03
    33   1    -0.02   0.02  -0.01    -0.03   0.02   0.00    -0.12  -0.10   0.01
    34  29    -0.04   0.05  -0.08     0.02  -0.01  -0.02     0.03  -0.10   0.09
    35  17     0.08  -0.02   0.02    -0.05  -0.03  -0.03    -0.05  -0.01  -0.04
    36   1    -0.09  -0.02  -0.02    -0.10   0.04  -0.08    -0.09   0.00   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    190.5267               216.6619               240.5545
 Red. masses --      4.0147                10.2861                 4.5841
 Frc consts  --      0.0859                 0.2845                 0.1563
 IR Inten    --      3.0963                10.1694                 6.6457
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.17   0.17   0.07     0.10   0.03   0.01    -0.01   0.05   0.05
     2   6    -0.09   0.07  -0.03    -0.02  -0.08  -0.04    -0.15  -0.02  -0.01
     3   6     0.01   0.04   0.01     0.03  -0.02  -0.09     0.03   0.07   0.06
     4   1     0.29   0.38  -0.10     0.16   0.17  -0.08     0.07   0.06  -0.04
     5   1     0.35   0.12   0.30     0.18   0.03   0.17    -0.01   0.08   0.14
     6   6    -0.10   0.05  -0.07     0.01  -0.05  -0.12    -0.01  -0.02  -0.07
     7   1    -0.04   0.10  -0.03    -0.05   0.03  -0.12     0.16   0.14   0.05
     8   1     0.03  -0.12   0.03     0.06  -0.11  -0.12    -0.03   0.08   0.19
     9   7    -0.10   0.05  -0.09    -0.07  -0.10  -0.13    -0.02  -0.05  -0.03
    10   1    -0.25   0.08   0.13    -0.09  -0.14   0.06    -0.27   0.07   0.07
    11   1    -0.13   0.04  -0.20    -0.02  -0.08  -0.08    -0.22  -0.13  -0.10
    12   1    -0.10   0.05  -0.09    -0.04  -0.13  -0.14     0.01  -0.07  -0.03
    13   6    -0.09  -0.01  -0.02     0.13  -0.11  -0.14    -0.02  -0.05  -0.05
    14   1    -0.14   0.04  -0.04     0.00   0.00  -0.08    -0.02  -0.04  -0.07
    15   8    -0.09  -0.05  -0.01     0.14  -0.18  -0.22    -0.01  -0.07   0.01
    16   8    -0.08  -0.08   0.08     0.33  -0.08  -0.04    -0.04  -0.11   0.00
    17   1    -0.08  -0.03   0.03     0.31   0.03   0.09    -0.04  -0.09  -0.08
    18   6     0.09   0.03   0.05     0.06  -0.03  -0.05    -0.08  -0.03  -0.01
    19   6     0.10  -0.02   0.04     0.03  -0.01   0.00    -0.03   0.10  -0.09
    20   6     0.06  -0.02   0.03     0.00  -0.01   0.00     0.13   0.09  -0.05
    21   1     0.14  -0.04   0.04    -0.02  -0.01   0.02    -0.07   0.13  -0.12
    22   1     0.08  -0.05   0.03     0.07   0.01   0.05    -0.07   0.17  -0.14
    23   6     0.07   0.00  -0.02    -0.05   0.06   0.03     0.08   0.01   0.13
    24   1     0.03  -0.03   0.02     0.05  -0.02   0.00     0.29   0.10  -0.04
    25   1     0.06  -0.03   0.05    -0.04  -0.05  -0.04     0.13   0.12  -0.17
    26   6     0.05   0.03  -0.01    -0.04   0.03  -0.01     0.02  -0.04   0.07
    27   7     0.06   0.00  -0.02     0.00   0.09   0.03     0.02  -0.02   0.12
    28   1     0.10   0.11   0.03     0.07  -0.16  -0.02    -0.14  -0.11   0.01
    29   1     0.10   0.03   0.11     0.11   0.00  -0.19    -0.14  -0.05  -0.07
    30   1     0.04  -0.03  -0.02     0.06   0.15   0.01     0.03   0.00   0.11
    31   8     0.05   0.09  -0.01    -0.03  -0.05  -0.03     0.02   0.02  -0.06
    32   8     0.01   0.03   0.01     0.01   0.03  -0.05    -0.14  -0.18   0.03
    33   1     0.01  -0.02   0.00     0.01   0.10  -0.03    -0.13  -0.23   0.21
    34  29    -0.03  -0.09   0.01    -0.09   0.04   0.05     0.08   0.07  -0.03
    35  17     0.02   0.01  -0.01    -0.12   0.14   0.26    -0.03  -0.01   0.01
    36   1     0.09   0.00  -0.01    -0.08   0.07   0.02     0.04  -0.01   0.13
                     16                     17                     18
                      A                      A                      A
 Frequencies --    249.2720               278.6149               303.2204
 Red. masses --      4.1120                 4.2688                 3.4451
 Frc consts  --      0.1505                 0.1952                 0.1866
 IR Inten    --     19.9708                38.9933                24.1608
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.06  -0.03     0.04   0.00   0.01    -0.06  -0.01  -0.04
     2   6     0.11   0.03   0.01    -0.02   0.03  -0.01     0.14   0.00   0.03
     3   6    -0.11  -0.13  -0.05    -0.09  -0.09  -0.02     0.10   0.11   0.06
     4   1    -0.07  -0.02   0.05     0.05   0.12  -0.02    -0.14  -0.22   0.08
     5   1     0.06  -0.12  -0.11     0.15  -0.05   0.06    -0.23   0.04  -0.21
     6   6    -0.09   0.00   0.10    -0.09  -0.01   0.06     0.04   0.03  -0.06
     7   1    -0.29  -0.22  -0.04    -0.25  -0.13  -0.04     0.36   0.13   0.09
     8   1    -0.02  -0.19  -0.21    -0.01  -0.18  -0.14    -0.02   0.24   0.26
     9   7    -0.08   0.07   0.02    -0.06   0.04   0.02     0.02   0.01  -0.05
    10   1     0.24  -0.11  -0.05    -0.05   0.02   0.02     0.31  -0.14  -0.07
    11   1     0.22   0.17   0.10    -0.02   0.04  -0.07     0.22   0.11   0.22
    12   1    -0.16   0.08   0.03    -0.07   0.07   0.03    -0.01  -0.05  -0.06
    13   6    -0.02   0.02   0.04    -0.04   0.00   0.02     0.02   0.02  -0.04
    14   1    -0.10   0.04   0.14    -0.09   0.01   0.08     0.02   0.00  -0.06
    15   8    -0.02  -0.01  -0.07    -0.04  -0.04  -0.06     0.02   0.01   0.03
    16   8     0.10   0.15  -0.02     0.07   0.09   0.00    -0.03  -0.06   0.02
    17   1     0.09   0.16   0.13     0.06   0.12   0.12    -0.03  -0.03  -0.08
    18   6    -0.03   0.00   0.03     0.05  -0.02  -0.03     0.05  -0.01   0.01
    19   6     0.02   0.06  -0.03     0.05  -0.01  -0.02     0.07   0.01  -0.01
    20   6     0.12   0.07   0.00     0.05  -0.02  -0.03     0.10   0.01  -0.01
    21   1     0.03   0.08  -0.06     0.02  -0.02  -0.01     0.07   0.01  -0.01
    22   1    -0.02   0.08  -0.08     0.06   0.03  -0.01     0.06   0.03  -0.02
    23   6     0.14  -0.04   0.03    -0.10   0.14   0.16     0.01   0.07   0.11
    24   1     0.13   0.08   0.00     0.31  -0.06  -0.01     0.25  -0.01   0.01
    25   1     0.16   0.11   0.00    -0.06  -0.12  -0.25     0.04  -0.04  -0.13
    26   6     0.07  -0.02   0.01    -0.06   0.04   0.08     0.01   0.03   0.05
    27   7     0.05  -0.09   0.01    -0.03   0.17   0.15     0.01   0.06   0.07
    28   1    -0.04   0.07   0.01     0.01  -0.24   0.03     0.04  -0.09   0.03
    29   1    -0.09  -0.03   0.10     0.15   0.03  -0.23     0.10   0.01  -0.06
    30   1     0.03  -0.13   0.02     0.00   0.29   0.10     0.00   0.11   0.04
    31   8     0.07   0.10  -0.06    -0.06  -0.12   0.02     0.01  -0.01  -0.02
    32   8    -0.11  -0.10   0.06     0.05  -0.02  -0.08     0.00  -0.04  -0.02
    33   1    -0.09  -0.22   0.16     0.03   0.15   0.00    -0.01   0.01   0.08
    34  29    -0.05  -0.02  -0.02     0.04  -0.01   0.01    -0.12  -0.02  -0.01
    35  17     0.01   0.01   0.02     0.02  -0.04  -0.10     0.01  -0.02  -0.05
    36   1     0.16  -0.06   0.04    -0.21   0.14   0.13    -0.03   0.05   0.10
                     19                     20                     21
                      A                      A                      A
 Frequencies --    312.3859               332.2179               407.6578
 Red. masses --     12.0513                 3.7865                 5.1711
 Frc consts  --      0.6929                 0.2462                 0.5063
 IR Inten    --     86.4636                17.9446                11.8337
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.01  -0.03     0.05   0.00   0.02    -0.01   0.00   0.00
     2   6     0.14   0.09   0.03    -0.12  -0.07  -0.03    -0.01  -0.01   0.00
     3   6     0.02   0.05   0.07    -0.01  -0.05  -0.11     0.00   0.00   0.00
     4   1    -0.14  -0.15   0.09     0.13   0.15  -0.08    -0.01  -0.01   0.00
     5   1    -0.14  -0.01  -0.23     0.14   0.00   0.19    -0.01   0.00   0.01
     6   6    -0.04   0.05   0.04     0.14  -0.01   0.07     0.01   0.00   0.01
     7   1     0.17   0.02   0.12    -0.30  -0.08  -0.15    -0.02  -0.01   0.00
     8   1    -0.06   0.13   0.20     0.13  -0.12  -0.38     0.01   0.00  -0.02
     9   7    -0.02   0.11   0.00     0.08  -0.07   0.04    -0.02  -0.01  -0.02
    10   1     0.32  -0.07  -0.07    -0.31   0.14   0.05     0.00  -0.03   0.01
    11   1     0.25   0.22   0.20    -0.25  -0.22  -0.22     0.00   0.00   0.01
    12   1    -0.11   0.09   0.01     0.07  -0.02   0.05    -0.06  -0.01  -0.01
    13   6    -0.06   0.05   0.03     0.09   0.03   0.09     0.02   0.00   0.01
    14   1    -0.07   0.02   0.05     0.22   0.06   0.04     0.02   0.02   0.03
    15   8    -0.07   0.02   0.03     0.09   0.17   0.11     0.02   0.02   0.02
    16   8    -0.14   0.01   0.04    -0.07   0.03  -0.04    -0.01   0.00  -0.01
    17   1    -0.13  -0.02  -0.05    -0.06  -0.13  -0.07    -0.01  -0.03  -0.02
    18   6     0.01   0.02  -0.01     0.03   0.01   0.01    -0.13  -0.23   0.06
    19   6     0.01   0.00  -0.02     0.04   0.01  -0.01    -0.08  -0.13   0.01
    20   6     0.02  -0.02  -0.04     0.06   0.01  -0.01     0.01  -0.08   0.08
    21   1     0.00  -0.02   0.00     0.04   0.01  -0.01    -0.09  -0.07  -0.05
    22   1     0.01   0.02  -0.02     0.03   0.02  -0.02    -0.12  -0.13  -0.03
    23   6    -0.07   0.07   0.07     0.00   0.04   0.07     0.03   0.01   0.04
    24   1     0.16  -0.04  -0.02     0.16  -0.01   0.00     0.02  -0.08   0.08
    25   1    -0.05  -0.07  -0.17     0.02  -0.02  -0.09     0.01  -0.09   0.06
    26   6    -0.05   0.02   0.04     0.00   0.01   0.04     0.06   0.08  -0.09
    27   7    -0.02   0.07   0.02     0.00   0.03   0.01    -0.06  -0.06   0.25
    28   1     0.00  -0.03   0.00     0.02  -0.01   0.01    -0.19  -0.53   0.14
    29   1     0.05   0.03  -0.05     0.05   0.02  -0.01    -0.07  -0.20  -0.21
    30   1    -0.11   0.12  -0.02    -0.04   0.05  -0.01     0.00  -0.07   0.27
    31   8    -0.05  -0.08   0.01     0.01  -0.02  -0.01     0.07   0.23  -0.14
    32   8     0.02   0.00  -0.05    -0.01  -0.04  -0.01     0.09   0.15  -0.07
    33   1     0.01   0.11  -0.01    -0.01   0.00   0.07     0.09   0.15  -0.20
    34  29     0.15  -0.17  -0.20    -0.07  -0.02  -0.06     0.00   0.00  -0.03
    35  17    -0.11   0.14   0.28    -0.01   0.01   0.03    -0.01   0.00   0.00
    36   1    -0.11   0.04   0.07    -0.02   0.01   0.07     0.01   0.15  -0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --    448.8348               498.9803               507.3656
 Red. masses --      4.3224                 4.7415                 3.8772
 Frc consts  --      0.5130                 0.6956                 0.5880
 IR Inten    --      8.1785                24.1966                20.5941
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.04  -0.01     0.00   0.05   0.00     0.00   0.01   0.00
     2   6    -0.02  -0.10  -0.01     0.01   0.20   0.00     0.01   0.04   0.00
     3   6     0.08   0.01  -0.06    -0.05   0.00   0.03    -0.01   0.01   0.01
     4   1     0.06  -0.06  -0.04    -0.02   0.05   0.02    -0.01   0.01   0.00
     5   1    -0.03   0.01   0.05     0.05  -0.01  -0.10     0.01   0.00  -0.02
     6   6    -0.01   0.00  -0.14     0.03  -0.02   0.07     0.01   0.00   0.02
     7   1     0.16   0.08  -0.08    -0.05   0.01   0.03    -0.01   0.00   0.01
     8   1     0.03  -0.01   0.05    -0.04   0.01   0.02    -0.01   0.01   0.00
     9   7     0.19  -0.10   0.08     0.26   0.13   0.25     0.04   0.03   0.04
    10   1    -0.12   0.08  -0.01    -0.12   0.52  -0.04    -0.01   0.08  -0.01
    11   1    -0.11  -0.24  -0.09    -0.14   0.00  -0.15    -0.01   0.01  -0.02
    12   1     0.36  -0.13   0.05     0.41   0.21   0.23     0.05   0.05   0.04
    13   6    -0.16   0.12  -0.03    -0.02  -0.10  -0.02     0.01  -0.02   0.00
    14   1     0.00  -0.22  -0.32     0.09  -0.08  -0.05     0.03   0.00   0.01
    15   8    -0.16  -0.06   0.02    -0.02  -0.16  -0.13     0.00  -0.03  -0.03
    16   8     0.09   0.18   0.19    -0.02  -0.09  -0.09    -0.01  -0.02  -0.03
    17   1     0.06   0.48   0.27    -0.01  -0.20   0.00     0.00  -0.07   0.00
    18   6     0.00  -0.01   0.00    -0.02  -0.02   0.02     0.04   0.03  -0.04
    19   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.03   0.02
    20   6     0.00  -0.01   0.00     0.04   0.00   0.02    -0.16  -0.03  -0.05
    21   1     0.00  -0.01   0.00     0.00   0.01  -0.02     0.00  -0.06   0.06
    22   1     0.00  -0.01   0.00    -0.02   0.00  -0.02     0.04  -0.06   0.06
    23   6     0.00   0.00   0.00     0.01   0.00   0.04    -0.07   0.06  -0.12
    24   1     0.00  -0.01   0.00     0.10  -0.01   0.02    -0.32  -0.04  -0.06
    25   1     0.00  -0.01   0.00     0.03   0.00  -0.04    -0.17  -0.07   0.09
    26   6     0.02   0.00   0.00    -0.03   0.03   0.01     0.16  -0.08  -0.03
    27   7    -0.01   0.00   0.01     0.00  -0.05  -0.02    -0.08   0.19   0.09
    28   1     0.00  -0.03   0.01    -0.01   0.03   0.00     0.03  -0.19   0.02
    29   1     0.01  -0.01  -0.02    -0.04  -0.03   0.06     0.16   0.09  -0.26
    30   1    -0.02   0.00   0.01    -0.04  -0.04  -0.03     0.01   0.19   0.11
    31   8     0.02   0.02  -0.02    -0.03   0.01  -0.02     0.17   0.06  -0.01
    32   8     0.00  -0.01   0.01     0.01   0.03  -0.04    -0.05  -0.13   0.15
    33   1     0.00  -0.02   0.02     0.00   0.13   0.02    -0.02  -0.49   0.08
    34  29    -0.02   0.00  -0.03    -0.05   0.00  -0.02    -0.01  -0.01  -0.01
    35  17    -0.01   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    36   1     0.00   0.01   0.00     0.04  -0.05   0.07    -0.18   0.26  -0.23
                     25                     26                     27
                      A                      A                      A
 Frequencies --    537.1659               558.3054               582.9739
 Red. masses --      2.0177                 1.2155                 1.5308
 Frc consts  --      0.3430                 0.2232                 0.3065
 IR Inten    --    130.8841               179.2559                48.7467
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.04  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.02  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.03   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.02   0.09  -0.06     0.00  -0.01   0.01
     5   1     0.00   0.00   0.00     0.03   0.04   0.05    -0.01   0.00  -0.01
     6   6    -0.01   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.10   0.01   0.04    -0.01   0.00   0.00
     8   1    -0.01   0.00   0.01    -0.05   0.07   0.09     0.01   0.00  -0.01
     9   7    -0.01   0.00  -0.01     0.01  -0.02  -0.02     0.00   0.00   0.00
    10   1     0.01  -0.02   0.00     0.04  -0.05  -0.04    -0.01   0.01   0.00
    11   1     0.01   0.01   0.01     0.02  -0.01   0.04    -0.01   0.00  -0.01
    12   1    -0.01   0.00  -0.01     0.00  -0.01  -0.01     0.00   0.00   0.00
    13   6     0.00   0.00   0.00    -0.01  -0.03   0.04     0.00   0.00   0.00
    14   1    -0.01   0.00   0.00     0.04   0.02  -0.01     0.00   0.00   0.00
    15   8     0.00   0.00   0.00    -0.02  -0.01   0.02     0.00   0.00   0.00
    16   8     0.01   0.00   0.00     0.00   0.06  -0.06     0.00   0.00   0.00
    17   1     0.01   0.01  -0.01    -0.01  -0.55   0.79     0.00   0.00   0.00
    18   6    -0.02   0.03  -0.02     0.00   0.00   0.00     0.02  -0.03   0.03
    19   6    -0.05  -0.07   0.02     0.00   0.00   0.00     0.04   0.05  -0.01
    20   6    -0.05  -0.06   0.00     0.00   0.00   0.00    -0.01   0.03  -0.03
    21   1    -0.05  -0.09   0.04     0.00   0.00   0.00     0.04   0.04   0.01
    22   1    -0.04  -0.08   0.04     0.00   0.00   0.00     0.03   0.06  -0.02
    23   6    -0.04   0.02   0.07     0.00   0.00   0.00     0.02  -0.04  -0.10
    24   1     0.07  -0.10   0.02     0.00   0.00   0.00    -0.20   0.10  -0.06
    25   1    -0.10  -0.10  -0.12     0.00   0.00   0.00     0.05   0.08   0.15
    26   6     0.06   0.06   0.10     0.00   0.00   0.00    -0.02  -0.02  -0.05
    27   7    -0.05  -0.01  -0.11     0.00   0.00   0.00     0.04   0.00   0.09
    28   1     0.00   0.18  -0.06     0.00   0.00   0.00     0.01  -0.16   0.07
    29   1     0.00   0.03   0.12     0.00   0.00   0.00     0.00  -0.03  -0.10
    30   1    -0.13   0.04  -0.15     0.00   0.00   0.00     0.13  -0.06   0.15
    31   8     0.07   0.07  -0.06     0.00   0.00   0.00    -0.03  -0.01   0.07
    32   8     0.04  -0.08  -0.05     0.00   0.00   0.00    -0.02  -0.01  -0.05
    33   1     0.01   0.44   0.73     0.00   0.01   0.01    -0.06   0.52   0.70
    34  29     0.01   0.01   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.05  -0.10   0.13     0.00   0.00   0.00    -0.02   0.03  -0.14
                     28                     29                     30
                      A                      A                      A
 Frequencies --    607.0302               679.3808               694.6842
 Red. masses --      1.8458                 4.7344                 3.4546
 Frc consts  --      0.4007                 1.2875                 0.9822
 IR Inten    --     14.5396                21.1097                13.4119
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.11  -0.12     0.01   0.03   0.00     0.00   0.00   0.00
     2   6     0.04  -0.08  -0.08    -0.01  -0.07  -0.01     0.00   0.00   0.00
     3   6    -0.11   0.04   0.05     0.18   0.13  -0.09     0.00   0.00   0.00
     4   1     0.11   0.44  -0.30     0.01  -0.16   0.03     0.00   0.00   0.00
     5   1     0.27   0.04   0.23    -0.23   0.18  -0.01     0.00   0.00   0.00
     6   6    -0.01  -0.05   0.06     0.18   0.03   0.16     0.00   0.00   0.00
     7   1     0.18  -0.01   0.12    -0.08   0.09  -0.12     0.00   0.00   0.00
     8   1    -0.22   0.17   0.23     0.28   0.12  -0.32     0.00   0.00   0.00
     9   7     0.03  -0.07   0.04    -0.03  -0.03  -0.07     0.00   0.00   0.00
    10   1     0.20  -0.17  -0.21     0.00  -0.14   0.01     0.00   0.00   0.00
    11   1     0.10  -0.03   0.16     0.01  -0.04   0.02     0.00   0.00   0.00
    12   1     0.05   0.04   0.05    -0.25   0.03  -0.03     0.00   0.00   0.00
    13   6     0.00  -0.04   0.05    -0.05  -0.07   0.23     0.00   0.00   0.00
    14   1     0.08  -0.01   0.01     0.24   0.22   0.25     0.00   0.00   0.00
    15   8     0.00   0.02  -0.02    -0.07  -0.17  -0.21     0.00   0.00   0.00
    16   8     0.01   0.00   0.01    -0.13   0.09   0.03     0.00   0.00   0.00
    17   1     0.01   0.25  -0.31    -0.13   0.16  -0.25     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01   0.01  -0.02     0.09  -0.03   0.09
    19   6     0.00   0.00   0.00    -0.02  -0.01   0.00     0.11   0.10  -0.02
    20   6     0.00   0.00   0.00     0.00  -0.01   0.01    -0.13   0.07  -0.17
    21   1     0.00   0.00   0.00    -0.04  -0.01   0.00     0.10   0.01   0.10
    22   1     0.00   0.00   0.00     0.00   0.00   0.02     0.10   0.18  -0.03
    23   6     0.00   0.00   0.00     0.01  -0.01   0.01    -0.10  -0.11   0.02
    24   1     0.00   0.00   0.00     0.00  -0.01   0.01    -0.39   0.22  -0.21
    25   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.07   0.07   0.19
    26   6     0.00   0.00   0.00     0.00   0.00   0.01    -0.04   0.04   0.21
    27   7     0.00   0.00   0.00     0.01   0.00   0.00     0.02  -0.07   0.04
    28   1     0.00  -0.01   0.00    -0.02   0.05  -0.03     0.14  -0.11   0.11
    29   1     0.00   0.00   0.00     0.00   0.01   0.03    -0.02  -0.07  -0.01
    30   1     0.00   0.00   0.00     0.04   0.01   0.00     0.02  -0.11   0.06
    31   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.08  -0.14
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.05   0.01
    33   1     0.00   0.01   0.01     0.00   0.00  -0.01     0.10  -0.01  -0.32
    34  29     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.01  -0.02   0.01    -0.35  -0.36   0.09
                     31                     32                     33
                      A                      A                      A
 Frequencies --    720.6088               730.6043               775.2994
 Red. masses --      4.3869                 2.4911                 5.3961
 Frc consts  --      1.3422                 0.7834                 1.9110
 IR Inten    --     13.4753                 7.1767                 2.5280
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.04  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.14  -0.04     0.00   0.01   0.00     0.00   0.00   0.00
     3   6     0.08   0.05  -0.05    -0.02  -0.01   0.01     0.00   0.00   0.00
     4   1     0.19   0.02  -0.25    -0.01   0.01   0.02     0.00   0.01   0.00
     5   1     0.00   0.07   0.20     0.02  -0.02  -0.01     0.01  -0.01   0.00
     6   6    -0.07   0.19   0.02     0.00  -0.01  -0.01     0.00   0.00   0.00
     7   1    -0.15  -0.16   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     8   1     0.17   0.00  -0.24    -0.03   0.00   0.03    -0.01   0.00   0.01
     9   7    -0.14  -0.03   0.27     0.02   0.00  -0.02     0.00   0.00  -0.01
    10   1     0.20  -0.25  -0.20    -0.02   0.03   0.01     0.00   0.00   0.00
    11   1     0.16   0.10   0.08    -0.01  -0.01  -0.01     0.00   0.00   0.00
    12   1     0.14   0.08   0.25     0.00  -0.01  -0.01     0.00   0.00   0.00
    13   6     0.06   0.20  -0.15     0.00   0.00   0.00     0.00   0.01   0.00
    14   1    -0.12   0.06  -0.03     0.00  -0.02  -0.01     0.00  -0.01   0.00
    15   8     0.08  -0.12  -0.01     0.00   0.01   0.01     0.00   0.00   0.00
    16   8    -0.09  -0.04   0.02     0.01   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06  -0.37   0.04     0.00   0.01   0.00     0.00   0.00   0.00
    18   6    -0.01   0.01  -0.01    -0.02   0.10  -0.13    -0.03  -0.05   0.03
    19   6    -0.02  -0.01  -0.01    -0.11  -0.05  -0.06    -0.02  -0.06   0.01
    20   6     0.00  -0.01   0.00    -0.03  -0.09   0.04    -0.04  -0.03  -0.06
    21   1    -0.05  -0.01   0.01    -0.44  -0.10   0.10    -0.16  -0.12   0.13
    22   1     0.01   0.02   0.02     0.12   0.18   0.19     0.04   0.12   0.06
    23   6     0.00  -0.01   0.00     0.05  -0.07   0.03     0.07   0.05  -0.07
    24   1    -0.02   0.00   0.00    -0.18   0.05   0.00    -0.37   0.09  -0.11
    25   1     0.01   0.00   0.02     0.08   0.00   0.23     0.00  -0.06   0.29
    26   6     0.00   0.00   0.00    -0.03  -0.01   0.05     0.12   0.37   0.15
    27   7     0.02   0.01   0.01     0.18   0.07   0.10     0.05  -0.05   0.03
    28   1    -0.03   0.03  -0.02    -0.26   0.32  -0.20    -0.08  -0.02   0.02
    29   1     0.00   0.01   0.02     0.04   0.11   0.19    -0.03  -0.06   0.09
    30   1     0.04   0.01   0.02     0.41   0.12   0.14     0.10  -0.10   0.07
    31   8     0.00   0.00   0.00    -0.03   0.02  -0.03     0.15  -0.21   0.05
    32   8     0.00   0.00   0.00     0.05  -0.02   0.01    -0.20   0.09  -0.14
    33   1     0.00   0.01  -0.01     0.04   0.07  -0.07    -0.16  -0.45  -0.01
    34  29     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.00    -0.02  -0.09   0.03    -0.15  -0.21   0.02
                     34                     35                     36
                      A                      A                      A
 Frequencies --    808.3028               834.5042               855.9762
 Red. masses --      5.4564                 1.4194                 2.3329
 Frc consts  --      2.1004                 0.5824                 1.0071
 IR Inten    --     10.5235                 4.7412                 7.8034
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.01   0.02     0.00   0.00   0.00     0.04  -0.09   0.01
     2   6     0.00   0.03   0.01     0.00   0.00   0.00     0.02  -0.01   0.06
     3   6    -0.16  -0.12   0.15     0.00   0.00   0.00    -0.07  -0.04  -0.08
     4   1    -0.07   0.26  -0.02     0.00   0.00   0.00    -0.06   0.07   0.10
     5   1     0.26  -0.20   0.06     0.00   0.00   0.01     0.16  -0.17  -0.02
     6   6     0.15  -0.02   0.07     0.01   0.00   0.00    -0.08   0.08  -0.12
     7   1    -0.21  -0.23   0.19    -0.02   0.00   0.00     0.47   0.00   0.00
     8   1    -0.12   0.05  -0.03     0.01   0.00  -0.01    -0.32   0.07   0.41
     9   7     0.14  -0.01  -0.23     0.00   0.00   0.00    -0.02   0.00   0.02
    10   1    -0.01   0.04   0.01     0.01  -0.01  -0.01    -0.16   0.09   0.20
    11   1    -0.08  -0.13   0.14     0.00   0.00   0.01    -0.03  -0.04  -0.20
    12   1    -0.22  -0.08  -0.19    -0.01   0.00   0.00     0.12  -0.12  -0.02
    13   6     0.06   0.29  -0.15     0.00   0.01  -0.01     0.07   0.00   0.15
    14   1     0.00  -0.25   0.05     0.00  -0.01   0.01     0.11   0.26  -0.19
    15   8     0.10  -0.18  -0.05     0.00   0.00   0.00     0.10  -0.03  -0.07
    16   8    -0.14   0.07   0.11     0.00   0.00   0.00    -0.08   0.07   0.02
    17   1    -0.12  -0.28   0.03     0.00   0.00   0.00    -0.06  -0.13  -0.17
    18   6     0.00   0.00   0.00     0.02  -0.06   0.01     0.00  -0.01   0.00
    19   6     0.00   0.01   0.01     0.08  -0.04  -0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.04   0.02  -0.03     0.00   0.00   0.00
    21   1     0.05   0.02  -0.02    -0.43  -0.11   0.19    -0.02   0.00   0.01
    22   1    -0.02  -0.04  -0.02     0.30   0.44   0.15     0.01   0.02   0.01
    23   6     0.00   0.00   0.00    -0.03   0.04   0.04     0.00   0.00   0.00
    24   1     0.03  -0.03   0.01    -0.05   0.30  -0.08     0.00   0.01   0.00
    25   1    -0.01   0.01  -0.04    -0.03  -0.13   0.24    -0.01  -0.01   0.00
    26   6     0.00   0.00   0.00     0.01  -0.04  -0.06     0.00   0.00  -0.01
    27   7     0.00   0.00  -0.01    -0.08  -0.03  -0.01     0.00   0.00   0.00
    28   1     0.02  -0.01   0.01    -0.18   0.19  -0.06    -0.01   0.01   0.00
    29   1    -0.01   0.00  -0.02     0.16  -0.03   0.32     0.01   0.00   0.02
    30   1     0.01   0.00  -0.01    -0.19   0.01  -0.06    -0.01   0.00  -0.01
    31   8     0.00   0.00   0.00     0.01   0.01   0.02     0.00   0.00   0.00
    32   8     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.01   0.01   0.03     0.00   0.00   0.00
    34  29     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.01   0.12   0.01     0.00   0.01   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    910.7286               921.9499               943.7546
 Red. masses --      2.3764                 2.0482                 2.2586
 Frc consts  --      1.1613                 1.0258                 1.1853
 IR Inten    --      2.6854                 6.7332                 6.5669
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.11  -0.09   0.05     0.00  -0.03   0.11
     2   6     0.00   0.00   0.00    -0.10  -0.02   0.05     0.00  -0.11  -0.12
     3   6     0.00   0.00   0.00     0.09  -0.09  -0.06    -0.05   0.04   0.14
     4   1     0.00   0.00   0.01     0.12   0.30  -0.26     0.16  -0.29  -0.03
     5   1     0.01   0.00  -0.01     0.15  -0.10   0.58    -0.19   0.10   0.16
     6   6     0.00   0.00   0.00     0.05   0.03  -0.04    -0.11   0.07  -0.07
     7   1     0.00   0.00   0.00     0.26  -0.06  -0.05    -0.45   0.21   0.00
     8   1    -0.01   0.00   0.00     0.01   0.07   0.04     0.11  -0.34  -0.04
     9   7     0.00   0.00   0.00     0.03   0.15  -0.02     0.10   0.05  -0.06
    10   1     0.00   0.00   0.01     0.21  -0.09  -0.23     0.17  -0.14  -0.28
    11   1     0.00   0.00  -0.01     0.03   0.14   0.38     0.07  -0.03   0.07
    12   1     0.00   0.00   0.00     0.02   0.11  -0.03     0.36   0.15  -0.09
    13   6     0.00   0.00   0.00    -0.02  -0.03   0.01     0.03  -0.04   0.08
    14   1     0.00   0.01   0.00    -0.05   0.04   0.07    -0.07   0.13  -0.07
    15   8     0.00   0.00   0.00    -0.02   0.01   0.00     0.04   0.01  -0.02
    16   8     0.00   0.00   0.00     0.02  -0.01  -0.02    -0.02   0.02   0.00
    17   1     0.00  -0.01   0.00     0.01   0.03   0.01    -0.01  -0.06  -0.06
    18   6    -0.09   0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    19   6     0.00  -0.04   0.03     0.00   0.00   0.00    -0.01   0.00   0.00
    20   6     0.20  -0.08   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.06  -0.12   0.11     0.01   0.00   0.00    -0.01  -0.01   0.00
    22   1    -0.12   0.16  -0.13     0.00   0.00   0.00    -0.01   0.00  -0.01
    23   6     0.07  -0.03  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.26   0.19  -0.05     0.00   0.00   0.00     0.00   0.01   0.00
    25   1     0.35  -0.02   0.55     0.00   0.00   0.01     0.01   0.01   0.00
    26   6    -0.04   0.03   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    27   7    -0.11   0.09  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.06  -0.22   0.09     0.00   0.00   0.00     0.01   0.00   0.01
    29   1    -0.01   0.11  -0.34     0.00   0.00  -0.01     0.01   0.00   0.00
    30   1    -0.20   0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    31   8    -0.05   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.04  -0.05   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.03   0.06  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.10  -0.04  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    946.8427               964.3913               983.2450
 Red. masses --      2.9734                 2.2902                 2.0497
 Frc consts  --      1.5706                 1.2550                 1.1675
 IR Inten    --      1.8041                 5.9695                 1.2471
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.14  -0.11     0.00   0.00   0.00
     2   6     0.00  -0.01  -0.01    -0.11   0.12   0.08     0.00   0.01   0.00
     3   6     0.00   0.00   0.01     0.10  -0.11   0.02     0.00   0.00   0.00
     4   1     0.00  -0.01   0.00     0.07  -0.13  -0.17     0.00   0.00   0.00
     5   1    -0.01   0.00   0.00    -0.11   0.16  -0.29     0.01  -0.01   0.01
     6   6     0.00   0.00   0.00    -0.06  -0.03  -0.06     0.01  -0.01   0.00
     7   1    -0.02   0.01   0.00    -0.02  -0.19   0.03     0.00   0.02  -0.01
     8   1     0.00  -0.01   0.00     0.17  -0.37   0.00     0.00   0.01   0.00
     9   7     0.00   0.00   0.00     0.01  -0.08   0.01    -0.01   0.00   0.00
    10   1     0.00   0.00  -0.01     0.12  -0.09  -0.04     0.00   0.00  -0.01
    11   1     0.00  -0.01  -0.01    -0.09   0.06   0.61     0.01   0.02  -0.01
    12   1     0.01   0.00   0.00     0.23  -0.13  -0.04     0.00   0.01   0.00
    13   6     0.00   0.00   0.00     0.03  -0.01   0.07     0.00   0.00   0.00
    14   1     0.00   0.01   0.00    -0.12  -0.09  -0.05     0.01  -0.01   0.00
    15   8     0.00   0.00   0.00     0.05   0.00  -0.02     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.03   0.04   0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.02  -0.06  -0.07     0.00   0.00   0.00
    18   6    -0.15   0.09  -0.13     0.00   0.00   0.00     0.03   0.09   0.06
    19   6     0.24   0.16  -0.01     0.00   0.00   0.00    -0.08   0.01  -0.06
    20   6    -0.04  -0.16   0.09     0.00   0.00   0.00    -0.05  -0.08  -0.06
    21   1     0.23   0.12   0.06     0.00   0.00   0.00     0.10  -0.25   0.21
    22   1     0.30   0.13   0.04     0.00   0.01   0.00    -0.22   0.24  -0.23
    23   6    -0.04   0.01   0.03     0.00   0.00   0.00     0.01  -0.02   0.17
    24   1    -0.06  -0.22   0.10     0.00   0.00   0.00    -0.08   0.30  -0.14
    25   1    -0.24  -0.43   0.11     0.00  -0.01   0.01    -0.08  -0.18   0.21
    26   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.03  -0.06  -0.10
    27   7    -0.01  -0.07   0.03     0.00   0.00   0.00     0.06  -0.01  -0.02
    28   1    -0.20   0.00  -0.11     0.00  -0.01   0.00     0.31  -0.23   0.16
    29   1    -0.48  -0.03  -0.19    -0.01   0.00  -0.01    -0.11   0.07  -0.36
    30   1     0.01  -0.05   0.02     0.00   0.00   0.00    -0.19  -0.01  -0.10
    31   8     0.02   0.00   0.00     0.00   0.00   0.00     0.04   0.00   0.03
    32   8    -0.01   0.01  -0.01     0.00   0.00   0.00    -0.03   0.06  -0.02
    33   1    -0.01  -0.02   0.03     0.00   0.00   0.00    -0.02  -0.02   0.04
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01   0.00   0.04     0.00   0.00   0.00     0.09  -0.08   0.21
                     43                     44                     45
                      A                      A                      A
 Frequencies --    990.9597              1008.6728              1042.2114
 Red. masses --      2.4038                 2.4077                 2.8669
 Frc consts  --      1.3908                 1.4433                 1.8348
 IR Inten    --     79.2845                 6.4708                59.3605
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.11   0.07     0.07  -0.08  -0.10     0.00   0.00   0.00
     2   6    -0.03   0.18  -0.07    -0.05   0.00   0.10     0.00   0.00   0.00
     3   6    -0.04   0.07   0.03    -0.07   0.03   0.10     0.00   0.00   0.00
     4   1     0.19  -0.06  -0.14     0.18  -0.12  -0.21     0.00   0.00   0.00
     5   1     0.27  -0.28   0.04     0.32  -0.28  -0.25    -0.02   0.01   0.01
     6   6     0.11  -0.11  -0.09     0.07   0.21  -0.02     0.00   0.00   0.00
     7   1    -0.18   0.44  -0.14    -0.24  -0.17   0.16     0.00   0.00   0.00
     8   1     0.01   0.04  -0.07     0.01   0.07  -0.11     0.00  -0.01   0.01
     9   7    -0.10  -0.09   0.05     0.03  -0.03  -0.02     0.00   0.00   0.00
    10   1     0.22  -0.05  -0.22     0.00  -0.05   0.08     0.00   0.00   0.00
    11   1     0.13   0.41   0.08    -0.07  -0.06   0.28     0.00  -0.01  -0.01
    12   1     0.13  -0.01   0.04    -0.13  -0.25  -0.03     0.00   0.00   0.00
    13   6     0.01   0.00   0.02    -0.04  -0.04   0.00     0.01   0.00   0.00
    14   1     0.22  -0.10  -0.19     0.26   0.39  -0.08    -0.01   0.00   0.00
    15   8     0.01  -0.01  -0.01    -0.08   0.02   0.00     0.00   0.00   0.00
    16   8    -0.03   0.04   0.03     0.04  -0.05  -0.04     0.00   0.00   0.00
    17   1    -0.03   0.03   0.04     0.03   0.10   0.05     0.00  -0.01  -0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.19  -0.14
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.12   0.07
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.11  -0.07
    21   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.09  -0.25   0.22
    22   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.27  -0.27   0.33
    23   6     0.00   0.00  -0.01     0.00  -0.01   0.00     0.06  -0.11   0.05
    24   1     0.01  -0.02   0.01     0.00   0.00   0.00     0.11   0.09  -0.06
    25   1     0.01   0.01  -0.01     0.00   0.01   0.00     0.13   0.31  -0.16
    26   6     0.00   0.00   0.01     0.00   0.00   0.00     0.01  -0.01   0.00
    27   7    -0.01   0.00   0.00     0.00   0.00   0.00    -0.16  -0.09   0.10
    28   1    -0.02   0.01  -0.01     0.01   0.00   0.00    -0.04  -0.05  -0.08
    29   1     0.01   0.00   0.02     0.01   0.01  -0.01     0.16   0.25  -0.30
    30   1     0.01   0.00   0.01     0.00   0.00   0.00    -0.08  -0.18   0.17
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.05  -0.04
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.04  -0.04
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00  -0.01     0.00  -0.01   0.01     0.07  -0.19   0.09
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1051.1728              1079.8999              1095.4415
 Red. masses --      2.7936                 1.8938                 1.8031
 Frc consts  --      1.8187                 1.3012                 1.2748
 IR Inten    --     26.1181                 5.5783                28.8139
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.07   0.06
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.07
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.12   0.05
     4   1     0.01   0.00  -0.01     0.01  -0.01  -0.01    -0.23   0.14   0.27
     5   1     0.01  -0.01  -0.01     0.00   0.00   0.00    -0.16   0.14   0.04
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.08  -0.05
     7   1    -0.01   0.01   0.00     0.00   0.01  -0.01     0.08  -0.40   0.19
     8   1     0.00   0.01  -0.01     0.00   0.00   0.00    -0.02  -0.03   0.03
     9   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.05   0.01
    10   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.03  -0.16   0.07
    11   1     0.00   0.00   0.01     0.00   0.00   0.01     0.11   0.19  -0.22
    12   1     0.00   0.00   0.00    -0.02  -0.01   0.00     0.53   0.20  -0.04
    13   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    14   1     0.01   0.00   0.00     0.00  -0.01   0.00     0.20   0.19  -0.03
    15   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    17   1     0.00   0.01   0.01     0.00   0.00   0.00     0.01   0.07   0.03
    18   6    -0.14  -0.01   0.01    -0.08  -0.06  -0.06    -0.01   0.00   0.00
    19   6     0.05  -0.14   0.08     0.02  -0.02   0.13     0.00   0.00   0.00
    20   6    -0.06   0.09  -0.11     0.09   0.04  -0.08     0.00   0.00   0.00
    21   1     0.11  -0.38   0.35     0.26  -0.01   0.05     0.01   0.00   0.00
    22   1     0.09  -0.04   0.12    -0.07  -0.23   0.05     0.01  -0.01   0.01
    23   6     0.10   0.18  -0.03    -0.10  -0.02   0.08     0.00   0.00   0.00
    24   1     0.02   0.20  -0.13    -0.19   0.11  -0.12     0.00   0.00   0.00
    25   1    -0.23  -0.11  -0.11     0.27   0.20   0.20     0.01   0.01   0.00
    26   6    -0.04   0.01   0.02     0.03  -0.05  -0.07     0.00   0.00   0.00
    27   7     0.12  -0.02  -0.03     0.05   0.03  -0.01     0.00   0.00   0.00
    28   1    -0.02  -0.13   0.05     0.04   0.23  -0.13    -0.01   0.00   0.00
    29   1    -0.35  -0.08  -0.14    -0.30  -0.16   0.20    -0.01  -0.01   0.01
    30   1     0.07  -0.03  -0.04     0.13   0.31  -0.13     0.00   0.01   0.00
    31   8    -0.08   0.00  -0.01     0.04   0.01   0.01     0.00   0.00   0.00
    32   8     0.04  -0.06   0.05    -0.02   0.03  -0.01     0.00   0.00   0.00
    33   1     0.04   0.04  -0.04    -0.02  -0.03   0.03     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.36   0.30  -0.03    -0.45  -0.08   0.03    -0.01  -0.01   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1124.0601              1127.6187              1144.8733
 Red. masses --      1.6131                 1.4330                 3.1534
 Frc consts  --      1.2009                 1.0736                 2.4353
 IR Inten    --     19.4444                25.5183                76.6563
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.02  -0.02    -0.03  -0.06   0.01     0.01   0.00   0.00
     2   6    -0.08  -0.10   0.05     0.02   0.05   0.01     0.00   0.00   0.00
     3   6    -0.06   0.02  -0.03     0.05   0.05  -0.02    -0.01   0.00  -0.01
     4   1     0.01  -0.16   0.09    -0.09   0.20   0.04     0.02  -0.03  -0.01
     5   1     0.14  -0.13  -0.42     0.24  -0.23   0.00    -0.03   0.02   0.00
     6   6     0.06  -0.07   0.01    -0.08   0.04   0.07     0.00   0.00   0.00
     7   1     0.07   0.21  -0.09    -0.05  -0.01  -0.01     0.02   0.01  -0.01
     8   1    -0.11   0.07   0.06     0.07   0.33  -0.20    -0.01  -0.04   0.03
     9   7    -0.03   0.11   0.00     0.02  -0.08  -0.06     0.00   0.01   0.00
    10   1    -0.07  -0.32   0.18    -0.05  -0.03   0.12     0.01   0.00  -0.02
    11   1    -0.02  -0.04   0.26    -0.01   0.00   0.00     0.00   0.00   0.01
    12   1     0.42   0.46  -0.02     0.59   0.01  -0.13    -0.07  -0.01   0.01
    13   6     0.00   0.01  -0.03     0.00  -0.01   0.01     0.00   0.00   0.00
    14   1    -0.01  -0.06   0.09    -0.39  -0.04   0.32     0.04   0.01  -0.02
    15   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.01     0.00  -0.01  -0.01     0.00   0.00   0.00
    17   1    -0.01   0.01   0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    18   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.15  -0.07   0.11
    19   6     0.00   0.00   0.00     0.01   0.00   0.00     0.11  -0.04  -0.03
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.08   0.05
    21   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.11  -0.11   0.13
    22   1     0.01  -0.01   0.01     0.01   0.00   0.01     0.23   0.16   0.08
    23   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.01  -0.21   0.01
    24   1     0.00  -0.01   0.00     0.01   0.00   0.00     0.28  -0.02   0.09
    25   1     0.01   0.01   0.00     0.00   0.01  -0.01    -0.08   0.13  -0.26
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03   0.00
    27   7     0.00   0.00   0.00     0.00   0.01   0.00     0.02   0.23  -0.11
    28   1    -0.01   0.00   0.00    -0.01  -0.01   0.00    -0.25  -0.22   0.15
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01  -0.08
    30   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.20   0.05   0.03
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.00   0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04  -0.03
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.03   0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01   0.00   0.00     0.01  -0.02   0.01     0.22  -0.48   0.20
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1170.4290              1179.0779              1189.6458
 Red. masses --      2.3798                 1.9470                 1.4637
 Frc consts  --      1.9208                 1.5947                 1.2205
 IR Inten    --     41.5858                12.8255               130.6137
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08  -0.01   0.10     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.08   0.08  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.05  -0.02  -0.13     0.00   0.00  -0.01     0.00   0.00   0.01
     4   1     0.09  -0.25   0.12     0.01  -0.01   0.00    -0.01   0.01   0.00
     5   1    -0.20   0.13  -0.02    -0.01   0.01   0.00     0.01  -0.01  -0.01
     6   6    -0.05   0.06   0.17     0.00   0.00   0.01     0.00   0.00  -0.01
     7   1     0.37   0.14  -0.13     0.02   0.01  -0.01    -0.02   0.00   0.01
     8   1    -0.23  -0.18   0.33    -0.01  -0.01   0.02     0.01   0.01  -0.01
     9   7     0.08  -0.11  -0.04     0.01  -0.01   0.00     0.00   0.01   0.00
    10   1     0.16  -0.21  -0.16     0.01   0.00  -0.01    -0.01   0.00   0.01
    11   1     0.04   0.21   0.25     0.00   0.01   0.01     0.00  -0.01  -0.01
    12   1    -0.01  -0.01  -0.01    -0.02  -0.01   0.00     0.01   0.01   0.00
    13   6    -0.01   0.06  -0.06     0.00   0.01   0.00     0.01   0.00   0.00
    14   1     0.20   0.33   0.10     0.01   0.02   0.00    -0.01  -0.02   0.00
    15   8    -0.03  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.02  -0.04  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02  -0.02   0.01     0.00   0.00   0.00     0.00  -0.02  -0.02
    18   6     0.01   0.00   0.00    -0.02  -0.07  -0.01     0.02  -0.06  -0.03
    19   6     0.00   0.00   0.00     0.01   0.07   0.01    -0.01   0.05   0.04
    20   6     0.00   0.00   0.00    -0.08  -0.07  -0.09    -0.03  -0.02  -0.04
    21   1     0.02  -0.01   0.01     0.06   0.15  -0.10     0.23  -0.06   0.09
    22   1    -0.03   0.02  -0.02     0.09  -0.23   0.12    -0.23   0.10  -0.21
    23   6    -0.01   0.01   0.00     0.20  -0.01   0.09     0.09  -0.02   0.03
    24   1     0.02   0.03   0.00    -0.41  -0.31  -0.08     0.01   0.12  -0.07
    25   1    -0.02  -0.03   0.01     0.10   0.14  -0.01    -0.15  -0.21   0.07
    26   6     0.00   0.00   0.00    -0.01  -0.02   0.00    -0.01   0.00   0.01
    27   7    -0.01  -0.01   0.00    -0.01   0.06   0.00    -0.13   0.02   0.00
    28   1     0.03   0.02  -0.01    -0.22   0.02  -0.04     0.17   0.21  -0.10
    29   1    -0.01   0.00   0.01     0.21   0.01   0.14     0.07  -0.05   0.19
    30   1     0.08   0.00   0.02    -0.55   0.14  -0.19     0.63   0.20   0.13
    31   8     0.00   0.00   0.00    -0.03  -0.01   0.01    -0.01   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00  -0.01
    33   1     0.00   0.00   0.00    -0.01   0.10  -0.06     0.00   0.04  -0.03
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.01   0.00     0.07   0.10   0.00     0.32   0.01   0.07
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1251.7369              1252.1784              1268.3059
 Red. masses --      1.2835                 1.2389                 1.4160
 Frc consts  --      1.1848                 1.1445                 1.3421
 IR Inten    --    142.7474                57.4031                10.8474
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.00    -0.04   0.02  -0.01    -0.06   0.06   0.06
     2   6    -0.02   0.00   0.00     0.05  -0.01   0.00     0.02  -0.03  -0.08
     3   6     0.00   0.01   0.00     0.01  -0.04   0.01     0.06  -0.06   0.01
     4   1    -0.01   0.00   0.03     0.03   0.00  -0.08    -0.20   0.17   0.21
     5   1    -0.01   0.01   0.00     0.04  -0.03   0.00     0.36  -0.32  -0.35
     6   6     0.00   0.00   0.00     0.02   0.01   0.01     0.00   0.06  -0.02
     7   1    -0.01  -0.09   0.04     0.02   0.28  -0.13     0.02   0.34  -0.17
     8   1     0.00   0.06  -0.03     0.00  -0.18   0.09     0.06  -0.10   0.04
     9   7     0.01   0.00   0.00    -0.03   0.00   0.01    -0.01  -0.02   0.03
    10   1     0.00  -0.06   0.02    -0.01   0.20  -0.05     0.03   0.07  -0.15
    11   1     0.03   0.07  -0.01    -0.08  -0.23   0.04    -0.11  -0.29   0.17
    12   1    -0.03   0.01   0.01     0.10  -0.03  -0.01    -0.23   0.07   0.08
    13   6     0.00   0.00   0.01     0.00  -0.02  -0.04     0.00   0.02   0.03
    14   1     0.00  -0.08  -0.06     0.01   0.27   0.20    -0.03   0.04   0.00
    15   8    -0.02   0.00   0.00     0.06  -0.01   0.00    -0.04   0.00   0.00
    16   8     0.02   0.01   0.00    -0.06  -0.02  -0.01     0.03   0.00  -0.01
    17   1     0.04  -0.18  -0.14    -0.12   0.57   0.44     0.06  -0.27  -0.19
    18   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.03     0.00   0.00   0.01     0.00   0.00   0.00
    20   6     0.02   0.01  -0.03     0.01   0.00  -0.01     0.00   0.00   0.00
    21   1    -0.02   0.12  -0.10     0.00   0.04  -0.03     0.00  -0.01   0.00
    22   1    -0.01  -0.07   0.03    -0.01  -0.02   0.00     0.01   0.00   0.00
    23   6     0.00   0.01   0.02     0.00   0.00   0.01     0.00   0.00   0.00
    24   1    -0.07   0.00  -0.04    -0.02   0.01  -0.01     0.00  -0.01   0.00
    25   1    -0.06  -0.11   0.07    -0.02  -0.04   0.02     0.01   0.01   0.00
    26   6     0.00   0.04  -0.06     0.00   0.01  -0.02     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.14  -0.06   0.01    -0.05  -0.02   0.00     0.01   0.00   0.00
    29   1     0.17   0.07  -0.01     0.06   0.03   0.00    -0.02  -0.01   0.00
    30   1     0.04  -0.11   0.06     0.02  -0.03   0.02     0.00   0.01   0.00
    31   8    -0.08   0.01   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    32   8     0.07   0.01   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    33   1     0.13  -0.67   0.48     0.04  -0.20   0.15     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.03  -0.21   0.13     0.02  -0.07   0.04    -0.01   0.01  -0.01
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1272.7445              1276.0132              1310.6823
 Red. masses --      1.3790                 1.2677                 1.3614
 Frc consts  --      1.3162                 1.2161                 1.3780
 IR Inten    --    147.7971                29.9861                34.0133
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.08  -0.01  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.19   0.11   0.28     0.00   0.00  -0.01     0.00   0.00   0.00
     5   1     0.12  -0.11  -0.22     0.00   0.00   0.00     0.00   0.00   0.00
     6   6    -0.03   0.03  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00  -0.16   0.07     0.00   0.01  -0.01     0.00   0.00   0.00
     8   1     0.01   0.24  -0.11     0.00  -0.01   0.01     0.00  -0.01   0.00
     9   7     0.07   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.04  -0.33  -0.02     0.00   0.02   0.00     0.00  -0.01   0.01
    11   1     0.11   0.29  -0.02    -0.01  -0.02   0.01     0.00   0.01  -0.01
    12   1    -0.37  -0.03   0.09     0.01   0.00   0.00     0.01   0.00   0.00
    13   6     0.00  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.16  -0.19  -0.07     0.01   0.01   0.00     0.01   0.01   0.00
    15   8     0.06   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    16   8    -0.04  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.09   0.40   0.28     0.01  -0.04  -0.03     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.03   0.01  -0.02     0.00   0.04   0.08
    19   6     0.00   0.00   0.01    -0.01   0.01   0.09     0.00  -0.01  -0.05
    20   6     0.00   0.00   0.00     0.04   0.01  -0.05     0.02  -0.03  -0.04
    21   1     0.00   0.01  -0.01    -0.02   0.26  -0.21    -0.30   0.19  -0.22
    22   1    -0.01   0.00   0.00    -0.11  -0.11  -0.01     0.29  -0.26   0.30
    23   6     0.00   0.00   0.00    -0.04   0.03  -0.01     0.02   0.08   0.04
    24   1     0.00   0.01   0.00     0.01   0.16  -0.08    -0.24  -0.18  -0.03
    25   1    -0.01  -0.02   0.01    -0.22  -0.36   0.13     0.11   0.06   0.08
    26   6     0.00   0.00   0.00     0.00  -0.03   0.00     0.00   0.00  -0.04
    27   7     0.00   0.00   0.00     0.04   0.00  -0.02    -0.05  -0.01  -0.04
    28   1    -0.02  -0.01   0.00    -0.34  -0.13   0.00     0.17  -0.09   0.13
    29   1     0.03   0.01   0.00     0.38   0.16  -0.01    -0.22  -0.04  -0.11
    30   1     0.01  -0.01   0.01    -0.01  -0.24   0.08     0.47  -0.05   0.12
    31   8     0.00   0.00   0.00     0.04   0.00   0.00     0.00   0.00   0.01
    32   8     0.00   0.00   0.00    -0.03  -0.01   0.01     0.00  -0.02   0.02
    33   1     0.00   0.02  -0.01    -0.06   0.31  -0.23    -0.02   0.14  -0.10
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01  -0.02   0.01     0.12  -0.21   0.15    -0.02  -0.18   0.17
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1318.0287              1329.4797              1330.6732
 Red. masses --      1.2749                 1.2536                 1.1943
 Frc consts  --      1.3049                 1.3055                 1.2459
 IR Inten    --     17.8855                 6.9329                41.2853
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03   0.02    -0.08  -0.01  -0.07     0.00   0.00   0.00
     2   6     0.02   0.03  -0.02    -0.01  -0.01   0.03     0.00   0.00   0.00
     3   6     0.06   0.04   0.00     0.05   0.00   0.03     0.00   0.00   0.00
     4   1    -0.10   0.10   0.11    -0.09   0.20  -0.09     0.00   0.00   0.00
     5   1     0.08  -0.08   0.05     0.08  -0.08   0.01     0.00   0.00   0.00
     6   6    -0.09  -0.05   0.04    -0.04  -0.02   0.04     0.00   0.00   0.00
     7   1    -0.02  -0.29   0.13    -0.09   0.29  -0.12     0.00   0.00   0.00
     8   1     0.10   0.07  -0.11     0.11  -0.37   0.10     0.00   0.00   0.00
     9   7    -0.02   0.00  -0.03     0.05   0.00  -0.01     0.00   0.00   0.00
    10   1    -0.04   0.03   0.04    -0.15  -0.37   0.37     0.00   0.01  -0.01
    11   1    -0.13  -0.26   0.27     0.16   0.34  -0.32     0.00   0.00   0.00
    12   1     0.03   0.33   0.02    -0.01   0.03   0.00     0.01  -0.01   0.00
    13   6     0.00   0.00  -0.02     0.00   0.02  -0.01     0.00   0.00   0.00
    14   1     0.53   0.15  -0.46     0.23   0.17  -0.10    -0.01   0.00   0.01
    15   8     0.02   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    16   8    -0.01   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    17   1    -0.02   0.10   0.06     0.01  -0.03   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.02
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01  -0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.03
    21   1     0.01  -0.01   0.01     0.01  -0.01   0.01     0.15  -0.21   0.20
    22   1     0.00   0.01  -0.01    -0.01   0.01  -0.01    -0.17   0.32  -0.27
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.08   0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22  -0.37   0.09
    25   1     0.00   0.01   0.00     0.00   0.00   0.00     0.20   0.32  -0.08
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.05
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.04  -0.02
    28   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.22  -0.09   0.00
    29   1     0.01   0.00   0.00     0.01   0.00   0.00     0.33   0.12   0.01
    30   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.19  -0.11   0.06
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.02
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.10  -0.06
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14  -0.19   0.14
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1346.8153              1373.5886              1380.7012
 Red. masses --      1.3475                 1.5743                 1.4597
 Frc consts  --      1.4401                 1.7500                 1.6395
 IR Inten    --      3.3848               314.8006                66.0431
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.04   0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.04  -0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02  -0.04   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.12   0.08   0.15    -0.01   0.01   0.01
     5   1     0.00   0.00   0.00    -0.04   0.05  -0.06    -0.01   0.01   0.00
     6   6     0.00   0.00   0.00    -0.04  -0.08  -0.02     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.02   0.09  -0.02     0.00   0.02  -0.01
     8   1     0.00   0.00   0.00     0.04   0.35  -0.21     0.00   0.02  -0.01
     9   7     0.00   0.00   0.00     0.02   0.03   0.02     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.08   0.07  -0.18     0.01   0.01  -0.01
    11   1     0.00   0.00   0.00     0.04   0.12  -0.04     0.00   0.01   0.00
    12   1     0.00   0.00   0.00     0.02  -0.29  -0.03     0.00  -0.02   0.00
    13   6     0.00   0.00   0.00     0.02  -0.08  -0.11     0.00   0.00  -0.01
    14   1     0.00   0.01   0.00     0.18   0.64   0.29     0.01   0.04   0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.02   0.07   0.06     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.20  -0.13     0.00  -0.01  -0.01
    18   6    -0.05   0.02   0.00     0.00   0.00   0.00     0.01  -0.04   0.00
    19   6     0.02  -0.07   0.01     0.00   0.00   0.00    -0.08   0.09  -0.07
    20   6     0.02   0.11   0.01     0.00   0.00   0.00     0.03   0.03   0.04
    21   1    -0.19   0.10  -0.14    -0.01   0.02  -0.02     0.28  -0.36   0.36
    22   1    -0.09   0.19  -0.14    -0.01   0.01  -0.01     0.19  -0.31   0.27
    23   6     0.08  -0.03   0.02     0.00   0.00   0.00     0.04   0.00  -0.02
    24   1    -0.16  -0.34   0.08     0.00   0.00   0.00     0.10   0.06   0.04
    25   1    -0.36  -0.36  -0.03     0.02   0.02   0.00    -0.22  -0.29   0.02
    26   6     0.00  -0.03   0.00     0.00  -0.01   0.01    -0.01   0.06  -0.08
    27   7     0.01  -0.02   0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    28   1     0.36   0.08   0.01    -0.02  -0.01   0.00    -0.02   0.01  -0.01
    29   1     0.11   0.09  -0.08     0.00   0.01  -0.01     0.08  -0.02   0.09
    30   1     0.01   0.14  -0.07     0.01   0.00   0.00    -0.07  -0.03   0.01
    31   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    32   8     0.00   0.02  -0.01     0.00   0.01   0.00     0.01  -0.04   0.04
    33   1    -0.01   0.01   0.00     0.00  -0.01   0.01     0.00   0.11  -0.08
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.48  -0.01  -0.12     0.01   0.04  -0.01    -0.38  -0.28   0.02
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1389.6359              1393.4788              1413.3463
 Red. masses --      1.3543                 1.4229                 1.5067
 Frc consts  --      1.5408                 1.6279                 1.7732
 IR Inten    --     20.0846               132.1860                81.6617
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.05  -0.07     0.00   0.00   0.00     0.01  -0.01  -0.01
     2   6     0.02   0.05  -0.04     0.00   0.00   0.00    -0.01   0.00   0.00
     3   6    -0.01  -0.10   0.05     0.00  -0.01   0.00     0.00   0.01   0.00
     4   1    -0.13   0.12   0.12     0.01   0.00  -0.01    -0.06   0.06   0.06
     5   1    -0.30   0.28   0.27    -0.02   0.01   0.02    -0.01   0.01   0.02
     6   6     0.00   0.04   0.00     0.00   0.01   0.00     0.01   0.00   0.00
     7   1    -0.08   0.46  -0.20     0.00   0.02  -0.01    -0.01   0.00   0.01
     8   1    -0.05   0.38  -0.10    -0.01   0.02   0.00     0.01  -0.07   0.02
     9   7     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.14  -0.17   0.25    -0.02  -0.02   0.03     0.02   0.02  -0.03
    11   1    -0.08  -0.16   0.26    -0.01  -0.02   0.02    -0.01  -0.01   0.02
    12   1    -0.06   0.05   0.02    -0.01   0.03   0.01     0.01  -0.02  -0.01
    13   6    -0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.14  -0.14    -0.01  -0.03  -0.02    -0.02   0.00   0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.06   0.00   0.05     0.01   0.02   0.01
    19   6     0.00   0.00   0.00    -0.01   0.05  -0.03     0.04  -0.02   0.06
    20   6     0.00   0.00   0.00    -0.01  -0.03   0.00    -0.09  -0.07   0.02
    21   1    -0.01   0.01  -0.01     0.09  -0.07   0.09    -0.13   0.22  -0.19
    22   1    -0.01   0.01  -0.01     0.15  -0.16   0.17    -0.10   0.10  -0.12
    23   6     0.00   0.00   0.00     0.00   0.00   0.03     0.10   0.00   0.01
    24   1    -0.01  -0.01   0.00     0.11   0.12  -0.01     0.37   0.50  -0.05
    25   1     0.00   0.00   0.00     0.05   0.04   0.04     0.06   0.16  -0.10
    26   6     0.00   0.00   0.00     0.01  -0.08   0.08    -0.01   0.07  -0.07
    27   7     0.00   0.00   0.00     0.02  -0.05  -0.07    -0.02  -0.01  -0.02
    28   1     0.01   0.01   0.00    -0.14  -0.14   0.08    -0.17  -0.05   0.01
    29   1    -0.03  -0.01   0.00     0.44   0.20  -0.09    -0.07  -0.01  -0.04
    30   1    -0.02   0.00   0.00     0.36   0.03  -0.02     0.08   0.03  -0.01
    31   8     0.00   0.00   0.00     0.00   0.01  -0.01    -0.01  -0.01   0.01
    32   8     0.00   0.00   0.00    -0.01   0.05  -0.04     0.01  -0.04   0.03
    33   1     0.00   0.01  -0.01     0.00  -0.13   0.09     0.01   0.07  -0.05
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.02  -0.03   0.02    -0.27   0.49  -0.26    -0.55  -0.05  -0.10
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1416.5207              1425.8476              1431.6002
 Red. masses --      1.3478                 1.4345                 1.5097
 Frc consts  --      1.5934                 1.7183                 1.8229
 IR Inten    --      4.8352                96.9434                56.7376
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.08   0.08     0.00   0.01   0.00    -0.02  -0.03   0.00
     2   6     0.04   0.00   0.00    -0.01  -0.01   0.01     0.04   0.05  -0.05
     3   6     0.01  -0.09  -0.01     0.00  -0.01   0.00    -0.02   0.05  -0.02
     4   1     0.44  -0.39  -0.44     0.00  -0.01   0.00     0.06  -0.05  -0.08
     5   1     0.07  -0.06  -0.12     0.01   0.00  -0.03    -0.02   0.00   0.13
     6   6    -0.04   0.01   0.01    -0.01   0.00   0.01     0.03   0.01  -0.07
     7   1     0.05   0.02  -0.05     0.00   0.04  -0.02     0.02  -0.17   0.08
     8   1    -0.05   0.47  -0.15     0.00   0.07  -0.03     0.00  -0.22   0.08
     9   7     0.01  -0.01   0.00    -0.01   0.01  -0.01     0.03  -0.05   0.03
    10   1    -0.09  -0.11   0.20     0.04   0.04  -0.07    -0.18  -0.20   0.34
    11   1     0.05   0.04  -0.15     0.02   0.04  -0.05    -0.06  -0.14   0.20
    12   1    -0.06   0.13   0.03     0.06  -0.10  -0.03    -0.28   0.44   0.15
    13   6     0.00  -0.01  -0.01    -0.01   0.02   0.02     0.01  -0.09  -0.07
    14   1     0.10   0.03  -0.12     0.06  -0.02  -0.07    -0.24   0.18   0.34
    15   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    16   8     0.00   0.01   0.00     0.00  -0.01  -0.01    -0.02   0.06   0.04
    17   1     0.00  -0.01   0.00     0.00   0.01   0.01    -0.01  -0.10  -0.08
    18   6     0.01   0.00   0.00    -0.14  -0.03  -0.01    -0.03  -0.01   0.00
    19   6     0.00   0.00   0.01     0.03   0.02  -0.01     0.01   0.00   0.00
    20   6    -0.01  -0.01   0.00    -0.03  -0.05   0.00    -0.01  -0.01   0.00
    21   1    -0.02   0.02  -0.02    -0.04   0.09  -0.07    -0.01   0.02  -0.01
    22   1    -0.02   0.02  -0.02     0.11  -0.04   0.07     0.02  -0.01   0.02
    23   6     0.02   0.00   0.00    -0.04   0.00  -0.02    -0.01   0.00  -0.01
    24   1     0.04   0.06  -0.01     0.10   0.17  -0.03     0.02   0.04  -0.01
    25   1     0.00   0.01  -0.01     0.13   0.16  -0.03     0.03   0.04  -0.01
    26   6     0.00   0.01  -0.01    -0.01   0.06  -0.04     0.00   0.01  -0.01
    27   7     0.00   0.00   0.00     0.03  -0.02   0.04     0.01   0.00   0.01
    28   1    -0.04  -0.01   0.00     0.67   0.16  -0.01     0.16   0.04   0.00
    29   1    -0.04  -0.01   0.00     0.47   0.20   0.02     0.10   0.04   0.01
    30   1     0.00   0.00   0.00    -0.10   0.09  -0.05    -0.04   0.01  -0.01
    31   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.01  -0.03   0.02     0.00  -0.01   0.01
    33   1     0.00   0.01  -0.01     0.01   0.04  -0.04     0.00   0.01  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.08  -0.02  -0.01     0.17  -0.08   0.07     0.04  -0.04   0.02
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1477.5222              1486.0362              1514.1815
 Red. masses --      2.1663                 1.4864                 2.4336
 Frc consts  --      2.7863                 1.9339                 3.2874
 IR Inten    --    321.2105                 5.1291               323.8213
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.00  -0.04     0.02   0.00  -0.02
     2   6     0.00   0.00   0.00    -0.03  -0.03   0.12    -0.01   0.00   0.03
     3   6     0.00   0.00   0.00     0.00  -0.03   0.01     0.02  -0.01   0.02
     4   1     0.01  -0.02  -0.01    -0.05   0.09   0.03     0.00   0.02   0.00
     5   1     0.01   0.00   0.01    -0.05   0.05  -0.02    -0.07   0.07   0.03
     6   6     0.00   0.00   0.00    -0.01   0.06   0.02    -0.03  -0.12  -0.13
     7   1     0.00   0.00   0.00    -0.01   0.17  -0.07    -0.19  -0.08   0.03
     8   1     0.00   0.01  -0.01     0.00   0.03  -0.01    -0.04   0.24   0.00
     9   7     0.00   0.00   0.00     0.01  -0.09  -0.04     0.03  -0.05   0.01
    10   1     0.01  -0.01   0.00     0.21   0.33  -0.32     0.01   0.11  -0.04
    11   1     0.00  -0.01  -0.01     0.06   0.17  -0.26     0.04   0.09  -0.01
    12   1     0.00   0.01   0.00    -0.11   0.70   0.10    -0.22   0.44   0.12
    13   6     0.00   0.00   0.00     0.00  -0.07  -0.04    -0.03   0.22   0.14
    14   1     0.00   0.01   0.01    -0.02  -0.13  -0.12    -0.07   0.54   0.41
    15   8     0.00   0.00   0.00     0.01   0.01   0.00    -0.02  -0.02  -0.01
    16   8     0.00   0.00   0.00    -0.01   0.03   0.02     0.04  -0.09  -0.07
    17   1     0.00   0.00   0.00    -0.01  -0.03  -0.02     0.03   0.09   0.06
    18   6     0.01   0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.03   0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.02   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.08  -0.15   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.10  -0.19   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.05  -0.09   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.03   0.19  -0.11     0.00   0.00   0.00     0.00  -0.01   0.00
    27   7     0.00  -0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.33  -0.14   0.07     0.00   0.00   0.00    -0.02  -0.01   0.00
    29   1     0.06   0.08  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.14   0.52  -0.25    -0.01  -0.01   0.00     0.02   0.03  -0.01
    31   8     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.03  -0.08   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.01   0.12  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.26   0.45  -0.17     0.00   0.00   0.00     0.00  -0.01   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1530.5575              1549.6042              1551.7682
 Red. masses --      1.2728                 1.0993                 1.1017
 Frc consts  --      1.7568                 1.5552                 1.5630
 IR Inten    --     10.8558                 3.1786                 4.4080
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.04
     4   1     0.00   0.02   0.00    -0.01  -0.02   0.01    -0.10  -0.28   0.13
     5   1    -0.01   0.00  -0.01     0.02   0.00   0.02     0.18  -0.03   0.25
     6   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     7   1     0.00   0.00   0.00     0.03   0.01   0.00     0.59   0.13   0.08
     8   1     0.00  -0.01   0.01     0.01  -0.01  -0.03     0.26  -0.17  -0.55
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.01   0.01   0.00     0.00  -0.01   0.00     0.04  -0.06  -0.01
    11   1     0.00   0.00   0.01     0.00   0.00  -0.01    -0.03  -0.03  -0.06
    12   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.02   0.04   0.01
    13   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.02   0.02
    14   1     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.02   0.02   0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    18   6     0.01   0.03   0.03    -0.01   0.01  -0.02     0.00   0.00   0.00
    19   6    -0.02  -0.01   0.00    -0.06  -0.04   0.00     0.00   0.00   0.00
    20   6     0.01  -0.02   0.03     0.02  -0.01   0.02     0.00   0.00   0.00
    21   1     0.10   0.02  -0.06     0.50   0.09  -0.32    -0.03  -0.01   0.02
    22   1     0.07   0.08   0.09     0.25   0.46   0.28    -0.01  -0.03  -0.01
    23   6     0.01   0.05  -0.08     0.00  -0.02   0.02     0.00   0.00   0.00
    24   1    -0.11   0.18  -0.02    -0.24   0.13  -0.04     0.01  -0.01   0.00
    25   1    -0.03  -0.01  -0.22    -0.04  -0.02  -0.25     0.00   0.00   0.01
    26   6     0.01  -0.06   0.03     0.00   0.02  -0.01     0.00   0.00   0.00
    27   7     0.00  -0.06   0.04     0.00   0.02  -0.01     0.00   0.00   0.00
    28   1    -0.16  -0.14   0.07     0.08  -0.16   0.03    -0.01   0.01   0.00
    29   1     0.05   0.05  -0.01    -0.03  -0.02   0.20     0.00   0.00  -0.01
    30   1     0.01   0.72  -0.33     0.01  -0.18   0.08     0.00   0.02  -0.01
    31   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8    -0.01   0.02  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    33   1     0.00  -0.03   0.02     0.00   0.01  -0.01     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.07  -0.38   0.14    -0.02   0.11  -0.04     0.00  -0.02   0.01
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1561.2260              1564.5526              1574.1787
 Red. masses --      1.0982                 1.0871                 1.1077
 Frc consts  --      1.5770                 1.5679                 1.6173
 IR Inten    --     11.4731                13.7700                 0.0803
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.05   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.20   0.52  -0.26     0.00   0.01   0.00     0.00   0.00   0.00
     5   1    -0.38   0.07  -0.42    -0.01   0.00  -0.01     0.00   0.00   0.00
     6   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.25   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.12  -0.08  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.17  -0.20  -0.04     0.00  -0.01   0.00     0.00   0.00   0.00
    11   1    -0.14  -0.19  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.01  -0.04   0.04    -0.01   0.04  -0.04
    19   6     0.00   0.00   0.00     0.01   0.01   0.00     0.04   0.02   0.00
    20   6     0.00   0.00   0.00     0.04  -0.02   0.04     0.04  -0.01   0.04
    21   1     0.00   0.00   0.00    -0.05  -0.01   0.05    -0.30  -0.05   0.19
    22   1     0.00   0.00   0.00    -0.03  -0.06  -0.03    -0.15  -0.27  -0.17
    23   6     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.01  -0.02   0.01
    24   1     0.01   0.00   0.00    -0.40   0.25  -0.06    -0.36   0.23  -0.05
    25   1     0.00   0.00   0.01    -0.06  -0.02  -0.44    -0.06  -0.02  -0.41
    26   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.01   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    28   1     0.00  -0.01   0.00    -0.12   0.50  -0.13     0.13  -0.41   0.09
    29   1     0.00   0.00   0.01     0.03   0.01  -0.51    -0.02  -0.01   0.43
    30   1     0.00  -0.01   0.00     0.02  -0.10   0.06     0.03  -0.05   0.03
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.05  -0.01     0.00   0.08  -0.03
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1581.7887              1810.7559              1848.6429
 Red. masses --      1.0946                 8.8498                 9.7690
 Frc consts  --      1.6136                17.0964                19.6700
 IR Inten    --      4.0191               831.0526               517.1956
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02   0.02     0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.01  -0.06  -0.04    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6    -0.02   0.00   0.01    -0.01  -0.01   0.01     0.00   0.00   0.00
     4   1     0.06   0.18  -0.09     0.01   0.02   0.00    -0.02  -0.01   0.02
     5   1    -0.12   0.01  -0.16    -0.03   0.02  -0.01     0.02  -0.01   0.01
     6   6     0.00   0.01   0.00    -0.05  -0.03  -0.03     0.00   0.00   0.00
     7   1     0.17   0.04   0.03     0.01  -0.02   0.01     0.00   0.00   0.00
     8   1     0.08  -0.07  -0.16     0.00   0.03  -0.04     0.00  -0.01   0.00
     9   7     0.00  -0.01  -0.01     0.01   0.01   0.01     0.00   0.00   0.00
    10   1    -0.42   0.48   0.13     0.00   0.00   0.00     0.02  -0.02  -0.01
    11   1     0.33   0.39   0.39     0.01   0.02   0.00    -0.02  -0.02  -0.02
    12   1     0.00   0.00  -0.01    -0.04   0.06   0.02     0.01  -0.01   0.00
    13   6     0.00   0.00   0.00     0.69   0.02   0.00    -0.07   0.00   0.00
    14   1     0.00  -0.02  -0.02    -0.08  -0.13  -0.06     0.01   0.01   0.00
    15   8     0.00   0.00   0.00    -0.40  -0.02   0.00     0.04   0.00   0.00
    16   8     0.00   0.00   0.00    -0.06  -0.01  -0.01     0.01   0.00   0.00
    17   1     0.00   0.00   0.00    -0.08   0.43   0.33     0.01  -0.04  -0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    23   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.07  -0.05   0.03
    24   1     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.01
    25   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00  -0.01   0.01
    26   6     0.00   0.00   0.00     0.06   0.01   0.00     0.72   0.02   0.01
    27   7     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00  -0.01
    28   1     0.00   0.00   0.00     0.01   0.01   0.00    -0.01  -0.01   0.01
    29   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.03   0.02  -0.02
    30   1     0.00  -0.01   0.00    -0.05   0.00  -0.01     0.05   0.02  -0.01
    31   8     0.00   0.00   0.00    -0.04   0.00   0.00    -0.43  -0.01  -0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.02   0.01
    33   1     0.00   0.01   0.00     0.00   0.04  -0.03    -0.07   0.41  -0.30
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.01   0.00     0.01   0.00   0.00     0.03   0.04  -0.01
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3153.4444              3165.6597              3170.8851
 Red. masses --      1.0821                 1.0628                 1.0679
 Frc consts  --      6.3400                 6.2755                 6.3262
 IR Inten    --     12.9311                17.5055                28.1567
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.04  -0.05
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.32  -0.04  -0.28
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.13  -0.04
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.04   0.09
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01  -0.02
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.56   0.28   0.52
    11   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.28   0.16   0.02
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02  -0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.02    -0.03   0.02  -0.05     0.00   0.00   0.00
    21   1     0.01   0.03   0.02    -0.04  -0.16  -0.13     0.00   0.00   0.00
    22   1     0.01   0.00  -0.01    -0.10   0.01   0.10     0.00   0.00   0.00
    23   6     0.01  -0.03  -0.07     0.01  -0.01  -0.02     0.00   0.00   0.00
    24   1     0.03  -0.05  -0.28    -0.07   0.15   0.73     0.00   0.00   0.00
    25   1    -0.06   0.05   0.02     0.42  -0.33  -0.09     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00  -0.01  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    29   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.18   0.41   0.84    -0.05   0.12   0.24     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3175.5451              3179.5797              3181.0946
 Red. masses --      1.0621                 1.0699                 1.0616
 Frc consts  --      6.3102                 6.3727                 6.3292
 IR Inten    --     21.7452                12.3061                36.2700
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.03  -0.05     0.01   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.01    -0.05   0.01   0.02     0.00   0.00   0.00
     4   1     0.54   0.08   0.47    -0.02   0.00  -0.02     0.00   0.00   0.00
     5   1    -0.27  -0.42   0.11    -0.04  -0.05   0.02     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.03  -0.02   0.03     0.00   0.00   0.00
     7   1     0.01  -0.02  -0.06     0.07  -0.20  -0.48     0.00   0.00   0.00
     8   1    -0.05  -0.01  -0.02     0.54   0.13   0.26     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.27   0.14   0.25     0.04   0.02   0.03     0.00   0.00   0.00
    11   1    -0.19   0.12   0.01    -0.02   0.01   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.04  -0.03   0.04    -0.37   0.27  -0.35     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.04   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12   0.49   0.41
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.50  -0.05  -0.46
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04   0.21
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.07  -0.02
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.05   0.15
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.14  -0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02   0.04
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3186.3540              3195.1213              3215.9461
 Red. masses --      1.0792                 1.0623                 1.1073
 Frc consts  --      6.4556                 6.3893                 6.7473
 IR Inten    --     18.2141                23.5074                 4.6333
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.08  -0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6    -0.04   0.03  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.06  -0.16  -0.39     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.34   0.08   0.17     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.04   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.51  -0.37   0.49     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01   0.03  -0.06     0.00   0.01   0.00
    19   6     0.00   0.00   0.00     0.01   0.01   0.01     0.02  -0.03  -0.04
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.04   0.04
    21   1     0.00   0.00   0.00    -0.04  -0.16  -0.13     0.08   0.32   0.26
    22   1     0.00   0.00   0.00    -0.06   0.01   0.05    -0.30   0.02   0.26
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    24   1     0.00   0.00   0.00     0.01  -0.01  -0.06     0.03  -0.08  -0.40
    25   1     0.00   0.00   0.00    -0.03   0.02   0.01     0.53  -0.41  -0.10
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00  -0.01    -0.05   0.22   0.75     0.00   0.00  -0.02
    29   1     0.00   0.00   0.00     0.19  -0.53  -0.05     0.05  -0.13  -0.01
    30   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.01
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.04  -0.08
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3226.8011              3231.4284              3237.4383
 Red. masses --      1.1055                 1.1076                 1.1063
 Frc consts  --      6.7819                 6.8143                 6.8318
 IR Inten    --      7.4159                21.9154                21.8782
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.05   0.00     0.00   0.00   0.00    -0.05  -0.04  -0.01
     2   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.02  -0.01   0.00
     3   6     0.02   0.02   0.05     0.00   0.00   0.00    -0.03  -0.03  -0.06
     4   1     0.24   0.03   0.21     0.00   0.00   0.00     0.28   0.03   0.25
     5   1     0.34   0.54  -0.15     0.00   0.00   0.00     0.26   0.42  -0.12
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.09  -0.21  -0.48     0.00   0.00   0.00    -0.08   0.19   0.44
     8   1    -0.36  -0.08  -0.16     0.00   0.00   0.00     0.48   0.11   0.22
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.03   0.01   0.03     0.00   0.00   0.00    -0.02  -0.01  -0.01
    11   1    -0.10   0.06   0.01     0.00   0.00   0.00    -0.20   0.13   0.02
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02   0.02  -0.02     0.00   0.00   0.00     0.04  -0.03   0.04
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.03   0.03   0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03   0.03   0.03     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.10  -0.38  -0.31     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.42  -0.03  -0.37     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.03  -0.06  -0.34     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.37  -0.29  -0.07     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.02   0.09     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.09   0.24   0.02     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.01  -0.03  -0.05     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3249.7810              3256.2537              3575.4105
 Red. masses --      1.1049                 1.1099                 1.0756
 Frc consts  --      6.8752                 6.9337                 8.1011
 IR Inten    --     16.1913                21.9581                34.0418
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.09   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.13   0.02   0.12     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.08   0.12  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.01   0.03   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.07   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.26   0.14   0.25     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.75  -0.47  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.02  -0.07  -0.05     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.05   0.16   0.13     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.14   0.01   0.12     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.01   0.05     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.03   0.03   0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.06
    28   1     0.00   0.00   0.00    -0.03   0.15   0.56     0.00   0.00   0.02
    29   1     0.00   0.00   0.00    -0.27   0.71   0.05     0.00   0.01   0.00
    30   1     0.00   0.00   0.00     0.00  -0.01  -0.02    -0.24   0.41   0.87
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.01   0.02
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3652.8631              3921.1492              3941.5850
 Red. masses --      1.0767                 1.0676                 1.0672
 Frc consts  --      8.4649                 9.6709                 9.7688
 IR Inten    --     72.2955               265.4842               211.8475
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7    -0.01   0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.15  -0.15   0.97     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.06   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.99   0.07   0.05     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.99   0.08  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  7 and mass  14.00307
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  7 and mass  14.00307
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  8 and mass  15.99491
 Atom    32 has atomic number  8 and mass  15.99491
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number 29 and mass  62.92960
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  1 and mass   1.00783
 Molecular mass:   328.02511 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3515.952957410.911227670.28813
           X            0.99959   0.02868   0.00248
           Y           -0.02848   0.99775  -0.06076
           Z           -0.00422   0.06067   0.99815
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02463     0.01169     0.01129
 Rotational constants (GHZ):           0.51330     0.24352     0.23529
 Zero-point vibrational energy     810534.5 (Joules/Mol)
                                  193.72238 (Kcal/Mol)
 Warning -- explicit consideration of  28 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     42.12    66.64    78.05    91.30    99.40
          (Kelvin)            132.91   152.76   159.19   169.32   178.24
                              209.02   226.93   274.13   311.73   346.10
                              358.65   400.86   436.27   449.45   477.99
                              586.53   645.77   717.92   729.99   772.86
                              803.28   838.77   873.38   977.48   999.49
                             1036.79  1051.18  1115.48  1162.97  1200.66
                             1231.56  1310.33  1326.48  1357.85  1362.29
                             1387.54  1414.67  1425.77  1451.25  1499.51
                             1512.40  1553.73  1576.09  1617.27  1622.39
                             1647.22  1683.98  1696.43  1711.63  1800.97
                             1801.60  1824.81  1831.19  1835.90  1885.78
                             1896.35  1912.82  1914.54  1937.76  1976.29
                             1986.52  1999.37  2004.90  2033.49  2038.05
                             2051.47  2059.75  2125.82  2138.07  2178.57
                             2202.13  2229.53  2232.65  2246.25  2251.04
                             2264.89  2275.84  2605.27  2659.78  4537.10
                             4554.67  4562.19  4568.90  4574.70  4576.88
                             4584.45  4597.06  4627.02  4642.64  4649.30
                             4657.95  4675.70  4685.02  5144.21  5255.65
                             5641.65  5671.05
 
 Zero-point correction=                           0.308716 (Hartree/Particle)
 Thermal correction to Energy=                    0.327562
 Thermal correction to Enthalpy=                  0.328506
 Thermal correction to Gibbs Free Energy=         0.258981
 Sum of electronic and zero-point Energies=          -2902.015684
 Sum of electronic and thermal Energies=             -2901.996838
 Sum of electronic and thermal Enthalpies=           -2901.995894
 Sum of electronic and thermal Free Energies=        -2902.065419
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  205.548             67.752            146.329
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.259
 Rotational               0.889              2.981             33.657
 Vibrational            203.771             61.790             68.035
 Vibration     1          0.593              1.984              5.878
 Vibration     2          0.595              1.979              4.969
 Vibration     3          0.596              1.976              4.656
 Vibration     4          0.597              1.972              4.347
 Vibration     5          0.598              1.969              4.179
 Vibration     6          0.602              1.955              3.609
 Vibration     7          0.605              1.944              3.338
 Vibration     8          0.606              1.941              3.258
 Vibration     9          0.608              1.935              3.138
 Vibration    10          0.610              1.929              3.039
 Vibration    11          0.617              1.908              2.733
 Vibration    12          0.621              1.894              2.577
 Vibration    13          0.634              1.853              2.223
 Vibration    14          0.646              1.816              1.987
 Vibration    15          0.658              1.778              1.799
 Vibration    16          0.662              1.764              1.736
 Vibration    17          0.679              1.713              1.542
 Vibration    18          0.695              1.668              1.399
 Vibration    19          0.701              1.650              1.350
 Vibration    20          0.714              1.611              1.249
 Vibration    21          0.772              1.454              0.935
 Vibration    22          0.808              1.363              0.799
 Vibration    23          0.854              1.252              0.661
 Vibration    24          0.863              1.234              0.640
 Vibration    25          0.892              1.168              0.571
 Vibration    26          0.914              1.122              0.527
 Vibration    27          0.940              1.068              0.480
 Vibration    28          0.966              1.017              0.438
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.754191-119       -119.122519       -274.289735
 Total V=0       0.753018D+23         22.876805         52.675791
 Vib (Bot)       0.319099-134       -134.496074       -309.688655
 Vib (Bot)    1  0.707292D+01          0.849599          1.956273
 Vib (Bot)    2  0.446461D+01          0.649783          1.496181
 Vib (Bot)    3  0.380928D+01          0.580843          1.337440
 Vib (Bot)    4  0.325293D+01          0.512275          1.179556
 Vib (Bot)    5  0.298562D+01          0.475035          1.093808
 Vib (Bot)    6  0.222483D+01          0.347296          0.799679
 Vib (Bot)    7  0.193056D+01          0.285684          0.657812
 Vib (Bot)    8  0.185081D+01          0.267363          0.615625
 Vib (Bot)    9  0.173740D+01          0.239899          0.552387
 Vib (Bot)   10  0.164807D+01          0.216977          0.499608
 Vib (Bot)   11  0.139763D+01          0.145394          0.334781
 Vib (Bot)   12  0.128267D+01          0.108114          0.248942
 Vib (Bot)   13  0.105026D+01          0.021296          0.049035
 Vib (Bot)   14  0.914230D+00         -0.038945         -0.089674
 Vib (Bot)   15  0.814914D+00         -0.088888         -0.204672
 Vib (Bot)   16  0.783237D+00         -0.106107         -0.244320
 Vib (Bot)   17  0.690566D+00         -0.160795         -0.370244
 Vib (Bot)   18  0.626048D+00         -0.203392         -0.468328
 Vib (Bot)   19  0.604478D+00         -0.218620         -0.503390
 Vib (Bot)   20  0.561652D+00         -0.250533         -0.576873
 Vib (Bot)   21  0.434756D+00         -0.361754         -0.832970
 Vib (Bot)   22  0.382433D+00         -0.417444         -0.961201
 Vib (Bot)   23  0.329676D+00         -0.481913         -1.109645
 Vib (Bot)   24  0.321811D+00         -0.492400         -1.133792
 Vib (Bot)   25  0.295736D+00         -0.529096         -1.218288
 Vib (Bot)   26  0.278842D+00         -0.554642         -1.277111
 Vib (Bot)   27  0.260609D+00         -0.584011         -1.344735
 Vib (Bot)   28  0.244204D+00         -0.612248         -1.409752
 Vib (V=0)       0.318603D+08          7.503250         17.276872
 Vib (V=0)    1  0.759057D+01          0.880274          2.026907
 Vib (V=0)    2  0.499252D+01          0.698320          1.607940
 Vib (V=0)    3  0.434196D+01          0.637685          1.468325
 Vib (V=0)    4  0.379113D+01          0.578769          1.332665
 Vib (V=0)    5  0.352720D+01          0.547430          1.260505
 Vib (V=0)    6  0.278032D+01          0.444095          1.022566
 Vib (V=0)    7  0.249426D+01          0.396942          0.913993
 Vib (V=0)    8  0.241716D+01          0.383306          0.882594
 Vib (V=0)    9  0.230791D+01          0.363219          0.836343
 Vib (V=0)   10  0.222225D+01          0.346793          0.798521
 Vib (V=0)   11  0.198438D+01          0.297625          0.685306
 Vib (V=0)   12  0.187668D+01          0.273389          0.629502
 Vib (V=0)   13  0.166320D+01          0.220945          0.508745
 Vib (V=0)   14  0.154202D+01          0.188091          0.433096
 Vib (V=0)   15  0.145608D+01          0.163185          0.375747
 Vib (V=0)   16  0.142923D+01          0.155101          0.357133
 Vib (V=0)   17  0.135257D+01          0.131161          0.302009
 Vib (V=0)   18  0.130121D+01          0.114347          0.263294
 Vib (V=0)   19  0.128447D+01          0.108724          0.250346
 Vib (V=0)   20  0.125197D+01          0.097593          0.224715
 Vib (V=0)   21  0.116258D+01          0.065423          0.150642
 Vib (V=0)   22  0.112949D+01          0.052882          0.121765
 Vib (V=0)   23  0.109890D+01          0.040960          0.094314
 Vib (V=0)   24  0.109461D+01          0.039260          0.090399
 Vib (V=0)   25  0.108091D+01          0.033791          0.077806
 Vib (V=0)   26  0.107250D+01          0.030396          0.069989
 Vib (V=0)   27  0.106384D+01          0.026877          0.061886
 Vib (V=0)   28  0.105645D+01          0.023849          0.054913
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.233516D+09          8.368316         19.268759
 Rotational      0.506069D+07          6.704210         15.437013
 
                         Proline_SS_Cis_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and
  CalcAll after complete opt
                                                             IR Spectrum
 
     33        3 333333333333333                 11111111111111111111111111111111111111111                                           
     99        6 522222211111111                 885555555544444433333333322222111111000009999999888777666555544433322221111111      
     42        5 755332198887765                 418766553187321199874321177655977422985409864421530732970853094031074419542110966542
     21        3 560717656106163                 912451201468267330147198163822090584501291347421658511597387799822399171854816293469
 
     XX        X XXXXXXXXXXXXXXX                 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX        X                                 XX       X X X XX XX      X  XX  X       X                XX     X                  
     XX                                          XX       X X    X  X      X  XX                           XX                        
     XX                                          XX       X X       X      X                               X                         
     XX                                          XX       X X       X                                                                
      X                                          XX       X X       X                                                                
                                                 XX       X X       X                                                                
                                                 XX       X X       X                                                                
                                                 XX                                                                                  
                                                 XX                                                                                  
                                                 XX                                                                                  
                                                 XX                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000766    0.000002560    0.000004847
      2        6          -0.000000938    0.000000860    0.000004859
      3        6           0.000000716    0.000002379    0.000004440
      4        1           0.000001612    0.000002906    0.000003502
      5        1           0.000001070    0.000003381    0.000006325
      6        6          -0.000000410    0.000000666    0.000002942
      7        1           0.000001976    0.000003346    0.000003775
      8        1           0.000000241    0.000002411    0.000005934
      9        7          -0.000001388   -0.000000204    0.000003250
     10        1          -0.000001743    0.000000519    0.000006391
     11        1          -0.000000993    0.000000498    0.000004514
     12        1          -0.000002487   -0.000001390    0.000003613
     13        6           0.000000509    0.000000737    0.000000663
     14        1          -0.000001173    0.000000066    0.000003358
     15        8           0.000000512    0.000000242   -0.000000755
     16        8           0.000001341    0.000001449    0.000000053
     17        1           0.000001378    0.000001790    0.000001179
     18        6          -0.000001104   -0.000002607   -0.000004452
     19        6          -0.000000240   -0.000002148   -0.000005871
     20        6           0.000000661   -0.000000115   -0.000005002
     21        1           0.000000560   -0.000002094   -0.000007401
     22        1          -0.000001134   -0.000003527   -0.000006530
     23        6          -0.000000503    0.000000430   -0.000002319
     24        1           0.000002239    0.000000710   -0.000005402
     25        1           0.000001198   -0.000000348   -0.000005072
     26        6           0.000001207    0.000001350   -0.000000309
     27        7          -0.000000264   -0.000001225   -0.000002626
     28        1          -0.000002379   -0.000003684   -0.000003759
     29        1          -0.000000948   -0.000002752   -0.000005105
     30        1           0.000000669   -0.000000773   -0.000002953
     31        8           0.000000943    0.000001322    0.000000344
     32        8           0.000001640    0.000000930   -0.000000690
     33        1           0.000001820   -0.000001925   -0.000001587
     34       29          -0.000000956   -0.000001086    0.000000442
     35       17          -0.000003411   -0.000002758    0.000001078
     36        1          -0.000000986   -0.000001918   -0.000001676
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007401 RMS     0.000002677
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Mar 10 08:45:16 2022, MaxMem=  1073741824 cpu:         1.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0284\Freq\UBHandHLYP\6-31++G(d,p)\C10H18Cl1Cu1N2O4(1+
 ,2)\JDB488\10-Mar-2022\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Proline_SS_Ci
 s_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after complete opt
 \\1,2\C,-2.9046478696,-1.2320439911,1.3060714982\C,-2.3909567348,-1.76
 97797302,-0.0144631196\C,-3.7636750551,-0.0457143014,0.8802236969\H,-2
 .0757472685,-0.9116003325,1.9302731044\H,-3.4741372775,-1.9753047479,1
 .852236185\C,-3.0079597493,0.533380123,-0.3398459361\H,-3.9084403196,0
 .6812913995,1.6715065394\H,-4.7422219859,-0.3787656248,0.5526201998\N,
 -2.0982812719,-0.5375344211,-0.8082887647\H,-3.1550217243,-2.349424177
 5,-0.5235254876\H,-1.4950628786,-2.370389355,0.072228474\H,-2.26275762
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 1,0.6707255273\H,4.231701605,2.3800731677,-0.1684548623\H,4.7756173577
 ,1.0678876559,-1.1913636749\C,2.5023109535,-0.2832564854,0.3613553455\
 H,3.7646680966,0.9566266146,1.6084388924\H,4.6539222132,-0.2885090985,
 0.7390051336\C,1.6909741634,-0.9320811898,1.4524251236\N,1.6806019551,
 0.750152965,-0.2883901695\H,2.6484746684,0.7493746499,-2.1317707382\H,
 2.2638227372,2.3551497847,-1.5201238315\H,1.4637066755,1.4512374092,0.
 4122866452\O,0.4814355222,-0.9116114177,1.4148851356\O,2.3094526946,-1
 .5727218107,2.4192392143\H,3.2655951132,-1.5225248186,2.3579018229\Cu,
 -0.1435031613,0.0266389553,-0.73958236\Cl,0.5475505423,-1.533131603,-2
 .2445444661\H,2.6666827512,-1.0660969307,-0.3791299597\\Version=ES64L-
 G09RevD.01\State=2-A\HF=-2902.3244\S2=0.753165\S2-1=0.\S2A=0.750008\RM
 SD=1.723e-09\RMSF=2.677e-06\ZeroPoint=0.3087163\Thermal=0.327562\Dipol
 e=-1.5490332,2.2232776,1.3015186\DipoleDeriv=0.0666524,-0.0318515,0.08
 8869,0.0231901,0.0630915,-0.0037565,0.0359596,0.0224919,0.0405848,0.27
 32065,0.1329357,0.0112454,0.1701561,0.5064013,-0.1611059,-0.0992962,-0
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 0.0774499,0.0216065,0.0333184,-0.2656945,0.0058213,-0.356778,0.2096391
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 .0270807,0.107742,0.0094027,0.0608113,-0.0027156,0.0063891,0.0228006,0
 .0021572,0.0806097,0.3009877,0.0075009,-0.0463711,0.0107481,0.1699578,
 0.0247278,0.0193084,0.0233326,0.2458213,2.5399839,-0.539543,-0.3495466
 ,-0.4510126,1.8802084,0.2861845,-0.1741223,0.4356653,0.5218173,0.04183
 34,0.0671107,-0.0086906,0.0504846,-0.0181362,0.0077331,-0.0330272,0.03
 80004,0.0297102,-2.1100914,0.4013176,0.2646782,0.2191856,-1.0133327,-0
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 NOT WHAT WE DID SHALL BE THE TEST
 WHEN ACT AND WILL ARE DONE,
 BUT WHAT OUR LORD INFERS WE WOULD-
 HAD WE DIVINER BEEN.
           EMILY DICKINSON  POEMS NO. CLXXV
 Job cpu time:       7 days  3 hours 18 minutes 11.1 seconds.
 File lengths (MBytes):  RWF=   1862 Int=      0 D2E=      0 Chk=     35 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 10 08:45:18 2022.
